cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/opjiuordwaxupi-vhebqxmusa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H24N6/c1-11(2)20(12(3)4)19-18-15-13(9-16)10-17-21(15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 141.8 (+, CH), 58.6 (+, CH), 51.2 (+, CH), 47.8 (+, CH).
DOI: 10.14272/opjiuordwaxupi-vhebqxmusa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H24N6/c1-11(2)20(12(3)4)19-18-15-13(9-16)10-17-21(15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 141.8 (+, CH), 58.6 (+, CH), 51.2 (+, CH), 47.8 (+, CH), 32.4 (–, CH2, 2C), 24.9 (–, CH2, 2C), 23.2 (+, CH3, 2C), 19.1 (+, CH3, 2C).
DOI: 10.14272/opjiuordwaxupi-vhebqxmusa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C15H24N6/c1-11(2)20(12(3)4)19-18-15-13(9-16)10-17-21(15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-18+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 290 (20) [M+2H]+, 289 (100) [M+H]+, 288 (43) [M]+, 188 (10), 154 (13), 136 (10), 120 (10), 100 (11).HRMS–FAB (m/z): [M+H]+ calcd for C15H25N6, 289.2135; found, 289.2133.
DOI: 10.14272/opjiuordwaxupi-vhebqxmusa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H24N6/c1-11(2)20(12(3)4)19-18-15-13(9-16)10-17-21(15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-18+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3101 (vw), 2970 (w), 2935 (w), 2870 (w), 2218 (s), 2166 (vw), 1747 (vw), 1531 (m), 1480 (w), 1470 (m), 1445 (w), 1418 (s), 1394 (vs), 1378 (s), 1358 (vs), 1322 (w), 1269 (vs), 1222 (s), 1197 (m), 1171 (m), 1160 (m), 1130 (m), 1098 (s), 1031 (w), 1013 (s), 931 (w), 907 (w), 875 (m), 846 (w), 734 (vw), 711 (w), 652 (w), 608 (vw), 592 (w), 562 (w), 541 (m), 516 (w), 453 (vw), 431 (vw), 399 (vw), 380 (vw) cm–1.
DOI: 10.14272/opjiuordwaxupi-vhebqxmusa-n.1
title: (E)-1-cyclopentyl-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C15H24N6/c1-11(2)20(12(3)4)19-18-15-13(9-16)10-17-21(15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-18+

description: This dataset contains experimental data from a sample (InChI=1S/C15H24N6/c1-11(2)20(12(3)4)19-18-15-13(9-16)10-17-21(15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-18+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/vhdgmvpzvvgibb-htxnqapbsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H24N6/c1-11(2)21(12(3)4)19-17-15-13(9-16)10-20(18-15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-17+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.69 (s, 1H), 5.46 (hept, J = 6.5 Hz, 1H), 4.54 (p, J = 7.1 Hz, 1H), 4.00 (hept, J = 6.7 Hz, 1H), 2.20–1.98 (m, 4H), 1.94–1.77 (m, 2H), 1.77–1.60 (m, 2H), 1.44 (d, J = 6.6 Hz, 6H), 1.22 (d, J = 6.9 Hz, 6H).
DOI: 10.14272/vhdgmvpzvvgibb-htxnqapbsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H24N6/c1-11(2)21(12(3)4)19-17-15-13(9-16)10-20(18-15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-17+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 162.8, 134.3 (+, CH), 115.7, 80.3, 64.0 (+, CH), 49.7 (+, CH), 46.2 (+, CH), 32.7 (–, CH2, 2C), 24.2 (–, CH2, 2C), 23.4 (+, CH3, 2C), 19.4 (+, CH3, 2C).
DOI: 10.14272/vhdgmvpzvvgibb-htxnqapbsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H24N6/c1-11(2)21(12(3)4)19-17-15-13(9-16)10-20(18-15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 134.3 (+, CH), 64.0 (+, CH), 49.7 (+, CH), 46.2 (+, CH).
DOI: 10.14272/vhdgmvpzvvgibb-htxnqapbsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H24N6/c1-11(2)21(12(3)4)19-17-15-13(9-16)10-20(18-15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 134.3 (+, CH), 64.0 (+, CH), 49.7 (+, CH), 46.2 (+, CH), 32.7 (–, CH2, 2C), 24.2 (–, CH2, 2C), 23.4 (+, CH3, 2C), 19.4 (+, CH3, 2C).
DOI: 10.14272/vhdgmvpzvvgibb-htxnqapbsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C15H24N6/c1-11(2)21(12(3)4)19-17-15-13(9-16)10-20(18-15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-17+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 290 (20) [M+2H]+, 289 (100) [M+H]+, 288 (14) [M]+, 287 (12) [M-H]+, 221 (12), 188 (65), 147 (32), 136 (11), 123 (10), 120 (19), 111 (14), 109 (21), 107 (10), 100 (52), 97 (28), 95 (25), 86 (10), 85 (35).HRMS–FAB (m/z): [M+H]+ calcd for C15H25N6, 289.2135; found, 289.2133.
DOI: 10.14272/vhdgmvpzvvgibb-htxnqapbsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H24N6/c1-11(2)21(12(3)4)19-17-15-13(9-16)10-20(18-15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-17+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3128 (vw), 2975 (m), 2938 (w), 2873 (w), 2224 (s), 2169 (vw), 1541 (m), 1459 (w), 1451 (w), 1402 (vs), 1381 (vs), 1366 (vs), 1315 (w), 1258 (vs), 1227 (vs), 1187 (w), 1157 (vs), 1129 (s), 1101 (s), 1028 (m), 1000 (w), 942 (vw), 909 (w), 882 (w), 823 (m), 720 (m), 690 (vw), 637 (w), 560 (w), 540 (m), 450 (vw), 431 (vw), 409 (vw), 397 (vw), 380 (vw) cm–1.
DOI: 10.14272/vhdgmvpzvvgibb-htxnqapbsa-n.1
title: (E)-1-cyclopentyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C15H24N6/c1-11(2)21(12(3)4)19-17-15-13(9-16)10-20(18-15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-17+

description: This dataset contains experimental data from a sample (InChI=1S/C15H24N6/c1-11(2)21(12(3)4)19-17-15-13(9-16)10-20(18-15)14-7-5-6-8-14/h10-12,14H,5-8H2,1-4H3/b19-17+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.40–7.26 (m, 5H), 7.15 (s, 1H), 5.32 (s, 2H), 4.84 (s, 2H), 2.56 (s, 3H). Impurities: contains impurities of ca. 5% in aromatic region e.g. at 8.12, 7.62, 7.49 ppm.
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 174.3, 147.1, 135.2, 129.2 (+, CH, 2C), 128.8 (+, CH), 128.2 (+, CH, 2C), 126.1 (+, CH), 99.9, 57.1 (–, CH2), 39.0 (–, CH2), 22.3 (+, CH3). Impurities: contains impurities at 128.5 ppm.
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000563.1
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 257 (17) [M+2H]+, 256 (82) [M+H]+, 214 (17), 212 (12), 186 (11), 166 (10), 165 (12), 155 (19), 154 (50), 153 (10), 152 (17), 149 (10), 147 (11), 145 (11), 143 (11), 139 (16), 138 (24), 137 (29), 136 (46), 135 (14), 134 (12), 133 (17), 131 (15), 129 (13), 128 (13), 125 (10), 123 (24), 122 (10), 121 (20), 120 (16), 119 (21), 117 (13), 115 (17), 111 (23), 109 (44), 108 (12), 107 (37), 106 (17), 105 (30), 97 (49), 96 (12), 95 (71), 94 (13), 93 (37), 92 (16), 91 (100), 90 (13), 89 (19).HRMS–FAB (m/z): [M+H]+ calcd for C13H14ON5, 256.1198; found, 256.1197.
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3383 (vw), 3129 (w), 3091 (vw), 3064 (vw), 3037 (vw), 3007 (vw), 2949 (vw), 2925 (vw), 2167 (vw), 1701 (vs), 1659 (vw), 1635 (vw), 1595 (vw), 1497 (vw), 1469 (s), 1456 (w), 1441 (w), 1424 (w), 1402 (w), 1368 (s), 1317 (vs), 1293 (w), 1268 (w), 1207 (m), 1160 (w), 1142 (w), 1111 (vs), 1054 (w), 1037 (w), 1004 (m), 955 (s), 878 (vs), 815 (m), 764 (w), 724 (w), 697 (vs), 680 (s), 637 (w), 618 (s), 591 (w), 577 (s), 564 (s), 518 (w), 466 (w), 458 (w) cm–1.
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 129.2 (+, CH, 2C), 128.8 (+, CH), 128.2 (+, CH, 2C), 126.1 (+, CH).
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 129.2 (+, CH, 2C), 128.8 (+, CH), 128.2 (+, CH, 2C), 126.1 (+, CH), 57.1 (–, CH2), 39.0 (–, CH2), 22.3 (+, CH3).
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n.2
title: 1-(6-benzyl-4,6-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)ethan-1-one
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zrsizlvhdlevqu-fmqucbeesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H19N7O2/c1-11(2)21(12(3)4)20-19-16-13(9-17)10-18-22(16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-19+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.38–8.26 (m, 2H), 8.09–7.98 (m, 2H), 7.83 (s, 1H), 5.13 (hept, J = 6.8 Hz, 1H), 4.18 (hept, J = 6.6 Hz, 1H), 1.50 (d, J = 6.6 Hz, 6H), 1.32 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/zrsizlvhdlevqu-fmqucbeesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H19N7O2/c1-11(2)21(12(3)4)20-19-16-13(9-17)10-18-22(16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-19+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 156.2, 146.1, 144.1 (+, CH), 144.0, 124.4 (+, CH, 2C), 124.0 (+, CH, 2C), 115.3, 80.1, 52.0 (+, CH), 49.2 (+, CH), 23.2 (+, CH3, 2C), 19.1 (+, CH3, 2C).
DOI: 10.14272/zrsizlvhdlevqu-fmqucbeesa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C16H19N7O2/c1-11(2)21(12(3)4)20-19-16-13(9-17)10-18-22(16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-19+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 343 (16) [M+2H]+, 342 (62) [M+H]+, 341 (23) [M]+, 307 (18), 289 (12), 155 (34), 154 (100), 153 (10), 152 (15), 139 (23), 138 (45), 137 (64), 136 (72), 135 (10), 129 (11), 124 (12), 123 (13), 121 (13), 120 (15), 119 (13), 115 (12), 111 (14), 109 (21), 108 (10), 107 (29), 106 (11), 105 (16), 97 (24), 95 (32), 93 (13), 91 (25), 89 (13).HRMS–FAB (m/z): [M+H]+ calcd for C16H20O2N7, 342.1678; found, 342.1678.
DOI: 10.14272/zrsizlvhdlevqu-fmqucbeesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H19N7O2/c1-11(2)21(12(3)4)20-19-16-13(9-17)10-18-22(16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-19+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3119 (w), 3097 (w), 2978 (w), 2935 (w), 2880 (w), 2452 (vw), 2221 (m), 2169 (w), 1917 (vw), 1781 (vw), 1755 (vw), 1673 (vw), 1611 (w), 1594 (m), 1541 (m), 1514 (s), 1497 (s), 1469 (m), 1428 (s), 1395 (m), 1368 (vs), 1358 (vs), 1340 (vs), 1283 (s), 1259 (s), 1215 (s), 1167 (m), 1149 (m), 1136 (m), 1102 (vs), 1075 (m), 1028 (m), 1016 (w), 965 (s), 907 (w), 882 (m), 853 (vs), 752 (s), 742 (m), 727 (m), 707 (m), 690 (m), 669 (w), 643 (m), 622 (w), 595 (w), 560 (m), 528 (w), 507 (m), 477 (m), 459 (w), 435 (w), 422 (w), 411 (w), 391 (w), 378 (w) cm–1. ), 391 (w), 378 (w) cm–1.
DOI: 10.14272/zrsizlvhdlevqu-fmqucbeesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H19N7O2/c1-11(2)21(12(3)4)20-19-16-13(9-17)10-18-22(16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-19+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 144.1 (+, CH), 124.4 (+, CH, 2C), 124.0 (+, CH, 2C), 52.0 (+, CH), 49.2 (+, CH).
DOI: 10.14272/zrsizlvhdlevqu-fmqucbeesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H19N7O2/c1-11(2)21(12(3)4)20-19-16-13(9-17)10-18-22(16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-19+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 144.1 (+, CH), 124.4 (+, CH, 2C), 124.0 (+, CH, 2C), 52.0 (+, CH), 49.2 (+, CH), 23.2 (+, CH3, 2C), 19.1 (+, CH3, 2C).
DOI: 10.14272/zrsizlvhdlevqu-fmqucbeesa-n.1
title: (E)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C16H19N7O2/c1-11(2)21(12(3)4)20-19-16-13(9-17)10-18-22(16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-19+

description: This dataset contains experimental data from a sample (InChI=1S/C16H19N7O2/c1-11(2)21(12(3)4)20-19-16-13(9-17)10-18-22(16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-19+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/owjgfcxtebeuen-czizestlsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H19N7O2/c1-11(2)22(12(3)4)20-18-16-13(9-17)10-21(19-16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-18+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.43–8.30 (m, 3H), 7.95–7.89 (m, 2H), 5.51 (br.s, 1H), 4.17–4.02 (m, 1H), 1.49 (d, J = 6.6 Hz, 6H), 1.30 (br.s, 6H). Impurities of acetone are visible in the NMR.
DOI: 10.14272/owjgfcxtebeuen-czizestlsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H19N7O2/c1-11(2)22(12(3)4)20-18-16-13(9-17)10-21(19-16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-18+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 164.1, 146.2, 143.2, 133.7 (+, CH), 125.6 (+, CH, 2C), 118.9 (+, CH, 2C), 114.3, 86.5, 50.4 (+, CH), 47.4 (+, CH), 23.4 (+, CH3, 2C), 19.4 (+, CH3, 2C). Impurities of acetone are visible in the NMR.
DOI: 10.14272/owjgfcxtebeuen-czizestlsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H19N7O2/c1-11(2)22(12(3)4)20-18-16-13(9-17)10-21(19-16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-18+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3138 (w), 3126 (w), 3088 (w), 2980 (w), 2924 (w), 2873 (w), 2853 (w), 2655 (vw), 2452 (vw), 2241 (vw), 2220 (m), 1917 (vw), 1613 (w), 1595 (s), 1551 (s), 1517 (s), 1504 (vs), 1470 (m), 1441 (w), 1417 (vs), 1388 (s), 1375 (vs), 1356 (s), 1339 (vs), 1326 (vs), 1310 (vs), 1273 (vs), 1249 (m), 1232 (s), 1217 (vs), 1187 (m), 1176 (m), 1154 (s), 1133 (m), 1099 (vs), 1050 (s), 1030 (s), 967 (w), 955 (w), 943 (vs), 911 (m), 885 (w), 874 (w), 847 (vs), 824 (s), 765 (w), 747 (vs), 720 (s), 710 (m), 681 (s), 653 (m), 632 (m), 623 (m), 574 (w), 555 (m), 545 (m), 523 (m), 484 (m), 465 (m), 438 (w), 408 (w), 399 (w), 391 (w), 384 (w), 377 (w) cm–1.
DOI: 10.14272/owjgfcxtebeuen-czizestlsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C16H19N7O2/c1-11(2)22(12(3)4)20-18-16-13(9-17)10-21(19-16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-18+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 343 (22) [M+2H]+, 342 (100) [M+H]+, 341 (27) [M]+, 307 (18), 289 (10), 241 (15), 155 (29), 154 (88), 139 (15), 138 (30), 137 (48), 136 (54), 107 (15), 95 (10), 91 (14), 89 (12).HRMS–FAB (m/z): [M+H]+ calcd for C16H20O2N7, 342.1678; found, 342.1678.
DOI: 10.14272/owjgfcxtebeuen-czizestlsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H19N7O2/c1-11(2)22(12(3)4)20-18-16-13(9-17)10-21(19-16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 133.7 (+, CH), 125.6 (+, CH, 2C), 118.9 (+, CH, 2C), 50.4 (+, CH), 47.4 (+, CH).
DOI: 10.14272/owjgfcxtebeuen-czizestlsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H19N7O2/c1-11(2)22(12(3)4)20-18-16-13(9-17)10-21(19-16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 133.7 (+, CH), 125.6 (+, CH, 2C), 118.9 (+, CH, 2C), 50.4 (+, CH), 47.4 (+, CH), 23.4 (+, CH3, 2C), 19.4 (+, CH3, 2C).
DOI: 10.14272/owjgfcxtebeuen-czizestlsa-n.1
title: (E)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C16H19N7O2/c1-11(2)22(12(3)4)20-18-16-13(9-17)10-21(19-16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-18+

description: This dataset contains experimental data from a sample (InChI=1S/C16H19N7O2/c1-11(2)22(12(3)4)20-18-16-13(9-17)10-21(19-16)14-5-7-15(8-6-14)23(24)25/h5-8,10-12H,1-4H3/b20-18+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.40–7.28 (m, 3H), 7.30–7.22 (m, 2H), 7.14 (s, 1H), 5.30 (s, 2H), 4.82 (s, 2H), 2.54 (s, 3H).
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 174.2 (CO), 147.1 (NCqN), 135.2 (CqPh), 129.2 (+, CH, 2C), 128.8 (+, CH), 128.2 (+, CH, 2C), 126.1 (+, CHPh), 99.8 (Cq), 57.1 (–, CH2), 39.0 (–, CH2), 22.3 (+, CH3).
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3302 (w), 3269 (w), 3261 (w), 3106 (w), 3085 (w), 3064 (w), 3033 (w), 2931 (w), 1708 (m), 1649 (vs), 1543 (vs), 1496 (vs), 1453 (vs), 1432 (vs), 1404 (vs), 1368 (vs), 1330 (vs), 1279 (vs), 1205 (s), 1156 (vs), 1113 (s), 1091 (s), 1078 (s), 1021 (vs), 997 (vs), 849 (s), 820 (s), 796 (s), 772 (s), 734 (vs), 705 (vs), 667 (vs), 653 (vs), 637 (vs), 613 (vs), 594 (vs), 552 (s), 537 (s), 489 (s), 460 (s), 397 (m) cm–1.
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 256 (7) [M+H]+, 231 (20), 230 (100), 229 (12), 228 (15), 214 (10), 186 (15), 172 (10), 171 (42), 159 (15), 154 (15), 138 (8), 137 (10), 136 (23), 107 (10), 95 (11), 91 (88). HRMS–FAB (m/z): [M+H]+ Calcd for C13H14ON5, 256.1198; Found, 256.1201.
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n.1
title: 1-(6-benzyl-4,6-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)ethan-1-one
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 129.2 (+, CH, 2C), 128.8 (+, CH), 128.2 (+, CH, 2C), 126.1 (+, CH).
DOI: 10.14272/pgermrzarqfufx-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H13N5O/c1-10(19)18-9-12-8-17(15-13(12)14-16-18)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 129.2 (+, CH, 2C), 128.8 (+, CH), 128.2 (+, CH, 2C), 126.1 (+, CH), 57.1 (–, CH2), 39.0 (–, CH2), 22.3 (+, CH3).