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(E)-1-cyclopentyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C14H25N5/c1-11(2)19(12(3)4)17-15-14-9-10-18(16-14)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3/b17-15+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1ccn(n1)C1CCCC1)C, and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-19400
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]: 80.0 - 86.3 (°C)
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
(Phenyl-4-carbonitrile)-1H-5-methylpyrazole-3-triazene resin
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C20H20N6/c1-3-25(15-18-7-5-4-6-8-18)24-22-20-13-16(2)26(23-20)19-11-9-17(14-21)10-12-19/h4-13H,3,15H2,1-2H3/b24-22+, and canonical SMILES descriptor[cheminf_000007]: CCN(Cc1ccccc1)/N=N/c1nn(c(c1)C)c1ccc(cc1)C#N, and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-38305
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000591 | nuclear magnetic resonance spectroscopy (NMR)
CHMO:0000630 | infrared absorption spectroscopy (IR)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
(E)-1-(2-chloro-4-nitrophenyl)-5-(3,3-diisopropyltriaz-1-en-1-yl)-3-methyl-1H-pyrazole
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)19-22(16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1cc(nn1c1ccc(cc1Cl)[N+](=O)[O-])C)C, and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-18390
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 74.0 - 77.7 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
methyl 4-(1-(4-cyano-1H-pyrazol-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1nnn(c1)c1n[nH]cc1C#N, and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-22860
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 200.4 - 241.9 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
(E)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1-isopropyl-1H-pyrazole
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1ccnn1C(C)C)C, and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-19359
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 82.4 - 83.3 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000599 | correlation spectroscopy (COSY)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
methyl (E)-4-((4-cyano-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-1-yl)methyl)benzoate
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-22-18-17(10-20)11-21-24(18)12-15-6-8-16(9-7-15)19(26)27-5/h6-9,11,13-14H,12H2,1-5H3/b23-22+, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)Cn1ncc(c1/N=N/N(C(C)C)C(C)C)C#N, and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-36732
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000630 | infrared absorption spectroscopy (IR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
3-azido-1-(4-methylbenzyl)-1H-pyrazole-4-carbonitrile
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C12H10N6/c1-9-2-4-10(5-3-9)7-18-8-11(6-13)12(16-18)15-17-14/h2-5,8H,7H2,1H3, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1nn(cc1C#N)Cc1ccc(cc1)C, and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-17849
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 100.0 - 101.5 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
(E)-1-benzyl-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C16H23N5/c1-13(2)21(14(3)4)19-18-16-10-11-17-20(16)12-15-8-6-5-7-9-15/h5-11,13-14H,12H2,1-4H3/b19-18+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1ccnn1Cc1ccccc1)C, and by the IUPAC name[cheminf_000107]: .
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-23345
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 49.4 - 50.5 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000599 | correlation spectroscopy (COSY)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
19F nuclear magnetic resonance spectroscopy (19F NMR) ()
No full textdataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
19F NMR (376 MHz, ppm) δ = -112.04
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-KJPMFOGUNJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
No full text(E)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1-(4-fluorobenzyl)-1H-pyrazole-4-carbonitrile (100 mg, 305 μmol, 1.00 equiv) was dissolved in methylene chloride (7.0 mL). The solution was cooled to 0 °C and then azido(trimethyl)silane (264 mg, 304 μL, 2.29 mmol, 7.50 equiv) and 2,2,2-trifluoroacetic acid (348 mg, 234 μL, 3.05 mmol, 10.00 equiv) were added. The reaction mixture was slowly warmed to 50 °C while constantly being stirred. The reaction progress was monitored via LC-MS. After full conversion (72 h), the solvent was reduced under vacuum