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1H nuclear magnetic resonance spectroscopy (1H NMR) ()
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.07 (s, 1H), 7.92 (s, 1H), 4.97 (s, 2H), 4.30 (q, J = 7.1 Hz, 2H), 2.81 (t, J = 7.7 Hz, 2H), 1.76–1.68 (m, 2H), 1.42 (h, J = 7.3 Hz, 2H), 1.33 (t, J = 7.2 Hz, 3H), 0.96 (t, J = 7.3 Hz, 3H)
infrared absorption spectroscopy (IR) ()
No full textdataset for infrared absorption spectroscopy (IR)
IR (ATR, ṽ) = 3159 (w), 3115 (w), 2999 (w), 2962 (w), 2948 (w), 2915 (w), 2871 (w), 2840 (w), 1754 (vw), 1621 (w), 1567 (s), 1547 (s), 1520 (w), 1496 (vs), 1476 (m), 1462 (m), 1452 (m), 1439 (m), 1425 (m), 1400 (w), 1385 (w), 1309 (w), 1289 (s), 1247 (vs), 1228 (vs), 1201 (w), 1171 (s), 1153 (w), 1126 (w), 1108 (w), 1091 (w), 1065 (w), 1047 (s), 1028 (vs), 997 (m), 972 (m), 950 (w), 936 (m), 909 (w), 899 (w), 884 (w), 853 (w), 826 (vs), 805 (w), 785 (vs), 771 (s), 759 (vs), 701 (w), 691 (w), 650 (w), 637 (m), 619 (s), 544 (w), 523 (vs), 507 (m), 449 (w), 421 (w), 399 (w), 385 (w) cm–1
distortionless enhancement with polarization transfer (DEPT) ()
No full textdataset for distortionless enhancement with polarization transfer (DEPT
mass spectrometry (MS) ()
No full textdataset for mass spectrometry (MS)
MS (EI, 70 eV, 220 °C), m/z (%): 236 (3) [M]+, 208 (100), 181 (20), 165 (42), 145 (39), 137 (65), 119 (16), 107 (18), 102 (13), 90 (27), 74 (40), 64 (10).HRMS–EI (C12H8N6) (m/z): [M]+ Calcd 236.0805; Found 236.0807
19F nuclear magnetic resonance spectroscopy (19F NMR) ()
No full textdataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
19F NMR (376 MHz, ppm) δ = -107.51
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-APGSEIDPRR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
No full textIn a vial, 3-azido-1-(3,5-difluorobenzyl)-1H-pyrazole-4-carbonitrile (200 mg, 769 μmol, 1.00 equiv) was dissolved in THF (18.00 mL) and water (18.00 mL) (1:1) and copper;sulfate (24.5 mg, 154 μmol, 0.20 equiv), sodium ascorbate (152 mg, 769 μmol, 1.00 equiv) and hex-1-yne (82.1 mg, 114 μL, 999 μmol, 1.30 equiv) were added. The reaction mixture was stirred at 50 °C for 16 hours. For work up the reaction mixture was diluted in water and extracted three times with methylene chloride. The combined organic phase was washed with water and brine, dried over Na2SO4 and filtered
13C nuclear magnetic resonance spectroscopy (13C NMR) (3-azido-1-[(4-bromophenyl)methyl]pyrazole)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.1, 135.0, 132.0 (2C), 131.4, 129.3 (2C), 122.3, 96.9, 55.5
distortionless enhancement with polarization transfer (DEPT) (3-azido-1-cyclopentylpyrazole)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 165.9, 145.9, 145.5, 141.2, 134.7, 129.8 (2C), 128.9, 125.5 (2C), 120.0, 95.5, 52.1, 10.6
mass spectrometry (MS) (3-azido-5-methyl-1H-pyrazole)
No full textdataset for mass spectrometry (MS)
MS (EI, 70 eV, 30 °C), m/z (%): 123 (100) [M]+, 95 (48), 66 (32), 64 (20), 52 (31).HRMS–EI (C4H5N5) (m/z): [M]+ Calcd 123.0539; Found 123.0541