cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/zymnxibczdwshx-xtqsdgftsa-n.1
title: ethyl (E)-1-(4-bromobenzyl)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-12-24(11-15-7-9-16(20)10-8-15)22-18(17)21-23-25(13(2)3)14(4)5/h7-10,12-14H,6,11H2,1-5H3/b23-21+

description: This 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/C19H26BrN5O2/c1-6-27-19(26)17-12-24(11-15-7-9-16(20)10-8-15)22-18(17)21-23-25(13(2)3)14(4)5/h7-10,12-14H,6,11H2,1-5H3/b23-21+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1/N=N/N(C(C)C)C(C)C)Cc1ccc(cc1)Br, 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-36459

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 92.7 - 106.6 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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)
 
 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 Investigations
DOI: 10.14272/zymnxibczdwshx-xtqsdgftsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-12-24(11-15-7-9-16(20)10-8-15)22-18(17)21-23-25(13(2)3)14(4)5/h7-10,12-14H,6,11H2,1-5H3/b23-21+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.0 (Cq), 159.8 (Cq), 134.4 (Cq), 134.1 (CH), 132.0 (CH, 2C), 129.7 (CH, 2C), 122.4 (Cq), 106.8 (Cq), 59.9 (CH2), 55.6 (CH2), 50.5 (CH), 46.7 (CH), 23.2 (CH3, 2C), 19.0 (CH3, 2C), 14.4 (CH3).
DOI: 10.14272/zymnxibczdwshx-xtqsdgftsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-12-24(11-15-7-9-16(20)10-8-15)22-18(17)21-23-25(13(2)3)14(4)5/h7-10,12-14H,6,11H2,1-5H3/b23-21+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3119 (w), 3072 (w), 2983 (w), 2970 (w), 2929 (w), 2868 (w), 1681 (vs), 1545 (vs), 1489 (m), 1466 (m), 1452 (s), 1448 (s), 1404 (vs), 1378 (s), 1361 (vs), 1347 (s), 1324 (m), 1272 (vs), 1241 (vs), 1220 (vs), 1163 (vs), 1152 (vs), 1123 (vs), 1105 (vs), 1098 (vs), 1072 (vs), 1028 (s), 1023 (s), 1014 (vs), 992 (s), 963 (m), 936 (w), 926 (w), 891 (m), 861 (w), 841 (m), 813 (s), 803 (vs), 779 (vs), 761 (s), 720 (m), 707 (m), 691 (w), 652 (w), 623 (m), 609 (w), 557 (s), 533 (m), 510 (w), 482 (vs), 450 (w), 415 (w), 377 (m) cm–1.
DOI: 10.14272/ffwkuulmxdrwpi-ghvjwsgmsa-n.1
title: ethyl (E)-1-(4-bromobenzyl)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-11-21-24(12-15-7-9-16(20)10-8-15)18(17)22-23-25(13(2)3)14(4)5/h7-11,13-14H,6,12H2,1-5H3/b23-22+

description: This 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/C19H26BrN5O2/c1-6-27-19(26)17-11-21-24(12-15-7-9-16(20)10-8-15)18(17)22-23-25(13(2)3)14(4)5/h7-11,13-14H,6,12H2,1-5H3/b23-22+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cnn(c1/N=N/N(C(C)C)C(C)C)Cc1ccc(cc1)Br, 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-36468

 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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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 Investigations
DOI: 10.14272/ffwkuulmxdrwpi-ghvjwsgmsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-11-21-24(12-15-7-9-16(20)10-8-15)18(17)22-23-25(13(2)3)14(4)5/h7-11,13-14H,6,12H2,1-5H3/b23-22+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2975 (w), 2932 (w), 2905 (w), 2873 (w), 1717 (vs), 1698 (s), 1592 (w), 1538 (s), 1487 (s), 1470 (s), 1405 (vs), 1381 (vs), 1361 (vs), 1281 (s), 1247 (vs), 1214 (vs), 1177 (vs), 1157 (vs), 1129 (s), 1095 (vs), 1071 (s), 1030 (vs), 1011 (vs), 953 (m), 926 (m), 908 (m), 882 (m), 870 (m), 836 (s), 802 (s), 776 (vs), 727 (w), 698 (w), 656 (w), 625 (m), 599 (m), 561 (m), 535 (w), 494 (m), 477 (m) cm–1.
DOI: 10.14272/ffwkuulmxdrwpi-ghvjwsgmsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-11-21-24(12-15-7-9-16(20)10-8-15)18(17)22-23-25(13(2)3)14(4)5/h7-11,13-14H,6,12H2,1-5H3/b23-22+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/ffwkuulmxdrwpi-ghvjwsgmsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-11-21-24(12-15-7-9-16(20)10-8-15)18(17)22-23-25(13(2)3)14(4)5/h7-11,13-14H,6,12H2,1-5H3/b23-22+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/fehnuwizipjqlz-czizestlsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 160.9 (Cq), 139.3 (Cq), 137.4 (Cq), 128.6 (CH, 2C), 127.3 (CH), 126.9 (CH, 2C), 93.6 (CH), 52.9 (CH2), 48.4 (CH), 45.4 (CH), 23.8 (CH3, 2C), 19.4 (CH3, 2C), 11.4 (CH3).
DOI: 10.14272/fehnuwizipjqlz-czizestlsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/oszgznajfddflv-czizestlsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oszgznajfddflv-czizestlsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 7.31–7.20 (m, 5H), 5.92 (s, 1H), 5.38 (s, 2H), 5.07–5.00 (m, 1H), 4.03–3.96 (m, 1H), 2.26 (s, 3H), 1.34 (d, J = 4.8 Hz, 6H), 1.21 (d, J = 5.3 Hz, 6H).
DOI: 10.14272/oszgznajfddflv-czizestlsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2973 (w), 2928 (w), 2870 (w), 1686 (w), 1605 (w), 1528 (m), 1496 (w), 1465 (m), 1455 (m), 1414 (vs), 1380 (s), 1360 (vs), 1329 (w), 1316 (m), 1300 (w), 1258 (vs), 1222 (vs), 1159 (vs), 1118 (vs), 1096 (m), 1077 (w), 1030 (s), 1017 (s), 977 (w), 948 (w), 916 (m), 860 (w), 844 (w), 819 (w), 802 (w), 768 (s), 735 (m), 710 (s), 696 (s), 663 (w), 642 (m), 619 (w), 592 (w), 572 (m), 550 (m), 530 (m), 486 (w), 456 (w), 418 (w), 402 (w), 390 (w), 378 (w) cm–1.
DOI: 10.14272/fehnuwizipjqlz-czizestlsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fehnuwizipjqlz-czizestlsa-n.1
title: (E)-1-benzyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-5-methyl-1H-pyrazole
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: This 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/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1nn(c(c1)C)Cc1ccccc1)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-36579

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 138.1 - 138.9 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001075 | elemental analysis (EA)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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 Investigations
DOI: 10.14272/fehnuwizipjqlz-czizestlsa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/fehnuwizipjqlz-czizestlsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 7.31–7.26 (m, 2H), 7.25–7.21 (m, 1H), 7.19–7.17 (m, 2H), 6.06 (d, J = 0.7 Hz, 1H), 5.40 (ps, 1H), 5.24 (s, 2H), 3.94 (ps, 1H), 2.16 (d, J = 0.6 Hz, 3H), 1.34 (ps, 6H), 1.21 (ps, 6H).
DOI: 10.14272/fehnuwizipjqlz-czizestlsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fehnuwizipjqlz-czizestlsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 70 °C), m/z (%): 299 (34) [M]+, 199 (97), 171 (10), 130 (10), 118 (10), 100 (20), 91 (100), 86 (10), 58 (15).HRMS–EI (C17H25N5) (m/z): [M]+ Calcd 299.2104; Found 299.2105.
DOI: 10.14272/fehnuwizipjqlz-czizestlsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2972 (m), 2929 (w), 2867 (w), 2759 (w), 2720 (w), 2487 (w), 1605 (w), 1587 (w), 1548 (m), 1496 (w), 1468 (m), 1453 (s), 1424 (vs), 1401 (vs), 1378 (s), 1360 (vs), 1316 (s), 1242 (vs), 1213 (vs), 1156 (vs), 1119 (vs), 1103 (s), 1077 (m), 1041 (s), 1030 (m), 1014 (m), 977 (m), 958 (m), 908 (m), 878 (w), 841 (m), 776 (s), 731 (s), 711 (vs), 696 (s), 657 (m), 632 (w), 616 (w), 591 (m), 574 (m), 552 (s), 524 (m), 510 (m), 458 (m), 426 (w), 421 (w), 404 (w), 390 (w) cm–1.
DOI: 10.14272/fehnuwizipjqlz-czizestlsa-n/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for elemental analysis (EA)
DOI: 10.14272/fehnuwizipjqlz-czizestlsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)21(19-17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/oszgznajfddflv-czizestlsa-n.1
title: (E)-1-benzyl-5-(3,3-diisopropyltriaz-1-en-1-yl)-3-methyl-1H-pyrazole
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: This 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/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1cc(nn1Cc1ccccc1)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-36590

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 47.7 (°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: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)
 
 CHMO:0001075 | elemental analysis (EA)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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 Investigations
DOI: 10.14272/oszgznajfddflv-czizestlsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 152.1 (Cq), 147.8 (Cq), 138.3 (Cq), 128.3 (CH, 2C), 127.4 (CH, 2C), 127.0 (CH), 89.9 (CH), 51.3 (CH2), 49.7 (CH), 46.7 (CH), 23.6 (CH3, 2C), 19.0 (CH3, 2C), 14.1 (CH3).
DOI: 10.14272/oszgznajfddflv-czizestlsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oszgznajfddflv-czizestlsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/oszgznajfddflv-czizestlsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/oszgznajfddflv-czizestlsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 50 °C), m/z (%): 299 (100) [M]+, 199 (80), 176 (10), 171 (12), 130 (38), 103 (10), 100 (40), 91 (67), 58 (24).HRMS–EI (C17H25N5) (m/z): [M]+ Calcd 299.2104; Found 299.2106.
DOI: 10.14272/oszgznajfddflv-czizestlsa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/oszgznajfddflv-czizestlsa-n/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C17H25N5/c1-13(2)22(14(3)4)20-18-17-11-15(5)19-21(17)12-16-9-7-6-8-10-16/h6-11,13-14H,12H2,1-5H3/b20-18+

description: dataset for elemental analysis (EA)
DOI: 10.14272/hezwxnuxekjbqt-qurgraslsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3116 (w), 3060 (vw), 2982 (w), 2962 (w), 2936 (w), 2873 (w), 2856 (w), 2220 (s), 1874 (vw), 1762 (vw), 1608 (w), 1536 (m), 1510 (s), 1490 (w), 1469 (w), 1460 (w), 1417 (vs), 1391 (vs), 1377 (vs), 1364 (vs), 1313 (w), 1273 (vs), 1241 (s), 1214 (vs), 1164 (s), 1154 (vs), 1142 (s), 1133 (m), 1103 (vs), 1038 (w), 1026 (vs), 955 (w), 935 (w), 925 (w), 911 (w), 884 (s), 846 (w), 816 (vs), 782 (m), 756 (w), 728 (w), 705 (m), 693 (w), 662 (w), 642 (w), 620 (w), 589 (w), 551 (w), 533 (m), 509 (vs), 492 (vs), 463 (w), 456 (w), 445 (vw), 426 (w), 415 (w) cm–1.
DOI: 10.14272/adgucvkmbujwjm-lsdhqdqosa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/adgucvkmbujwjm-lsdhqdqosa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3126 (w), 3074 (vw), 2978 (w), 2932 (w), 2873 (w), 2812 (vw), 2220 (vs), 2164 (vw), 1795 (vw), 1669 (vw), 1608 (w), 1538 (s), 1510 (vs), 1460 (w), 1448 (w), 1412 (vs), 1374 (s), 1368 (vs), 1354 (s), 1330 (w), 1261 (vs), 1222 (vs), 1153 (vs), 1132 (s), 1099 (s), 1030 (s), 1007 (s), 959 (w), 943 (w), 911 (w), 882 (w), 857 (m), 836 (vs), 792 (s), 765 (s), 718 (s), 691 (m), 642 (m), 628 (m), 585 (w), 561 (w), 535 (m), 524 (m), 514 (m), 482 (s), 459 (w), 421 (w), 378 (w) cm–1.
DOI: 10.14272/hezwxnuxekjbqt-qurgraslsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
 
 MS (FAB, Matrix: 3-NBA): m/z (%) = 330 (21) [M+2H]+, 329 (100) [M+H]+, 328 (32) [M]+, 154 (15), 136 (11), 109 (39), 100 (14), 97 (15), 95 (13).HRMS–FAB (m/z): [M+H]+ Calcd for C17H22N6F, 329.1890; Found, 329.1889.
DOI: 10.14272/hezwxnuxekjbqt-qurgraslsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
 
 13C NMR (100 MHz, CDCl3, ppm) δ = 142.5 (+, CH), 129.7 (+, CH, 2C; d, J = 8.2 Hz), 115.6 (+, CH, 2C; d, J = 21.6 Hz), 51.5 (–, CH2), 51.5 (+, CH), 48.1 (+, CH), 23.2 (+, CH3, 2C), 19.0 (+, CH3, 2C).