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(E)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1-isopropyl-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/C13H22N6/c1-9(2)18-8-12(7-14)13(16-18)15-17-19(10(3)4)11(5)6/h8-11H,1-6H3/b17-15+, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1/N=N/N(C(C)C)C(C)C)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-24549
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 103.8 - 104.7 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H 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
(E)-1-(4-bromobenzyl)-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/C16H22BrN5/c1-12(2)22(13(3)4)20-18-16-9-10-21(19-16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-18+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1ccn(n1)Cc1ccc(cc1)Br)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-19348
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 79.5 - 88.9 (°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
5-azido-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/C4H2N6/c5-1-3-2-7-8-4(3)9-10-6/h2H,(H,7,8), and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1n[nH]cc1C#N, and by the IUPAC name[cheminf_000107]: 5-azido-1H-pyrazole-4-carbonitrile.
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-17837
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: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
ethyl 3-(4-(acetoxymethyl)-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carboxylate
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/C11H13N5O4/c1-3-19-11(18)9-4-12-14-10(9)16-5-8(13-15-16)6-20-7(2)17/h4-5H,3,6H2,1-2H3,(H,12,14), and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1c[nH]nc1n1nnc(c1)COC(=O)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-22850
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 126.1 - 139.8 (°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
1-(1-benzyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,3-triazole
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/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)c1nnn(c1)c1ccn(n1)Cc1ccccc1, 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-23504
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 131.7 - 132.8 (°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
ethyl (E)-1-benzyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carboxylate
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/C19H27N5O2/c1-6-26-19(25)17-13-23(12-16-10-8-7-9-11-16)21-18(17)20-22-24(14(2)3)15(4)5/h7-11,13-15H,6,12H2,1-5H3/b22-20+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1/N=N/N(C(C)C)C(C)C)Cc1ccccc1, 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-24532
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 98.4 - 98.9 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H 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
(1-(5-methyl-1-(4-nitrophenyl)-1H-pyrazol-3-yl)-1H-1,2,3-triazol-4-yl)methyl acetate
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/C15H14N6O4/c1-10-7-15(19-8-12(16-18-19)9-25-11(2)22)17-20(10)13-3-5-14(6-4-13)21(23)24/h3-8H,9H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC(=O)OCc1nnn(c1)c1nn(c(c1)C)c1ccc(cc1)[N+](=O)[O-], 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-18271
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 217.0 - 253.0 (°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)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
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
13C nuclear magnetic resonance spectroscopy (13C NMR) (ethyl 3-azido-1-benzylpyrazole-4-carboxylate)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 162.4, 141.3, 139.7, 135.5, 128.8 (2C), 128.2, 127.6 (2C), 105.0, 60.4, 52.2, 14.4
distortionless enhancement with polarization transfer (DEPT) ()
No full textdataset for distortionless enhancement with polarization transfer (DEPT
heteronuclear multiple bond coherence (HMBC) (1-bromo-2-(bromomethyl)benzene)
No full textdataset for heteronuclear multiple bond coherence (HMBC