cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/dwybpgpefgkmqs-uhfffaoysa-n.1
title: 4-(3-(4-((1,3-dioxoisoindolin-2-yl)methyl)-1H-1,2,3-triazol-1-yl)-5-methyl-1H-pyrazol-1-yl)benzonitrile
title: InChI=1S/C22H15N7O2/c1-14-10-20(25-29(14)17-8-6-15(11-23)7-9-17)28-13-16(24-26-28)12-27-21(30)18-4-2-3-5-19(18)22(27)31/h2-10,13H,12H2,1H3

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/C22H15N7O2/c1-14-10-20(25-29(14)17-8-6-15(11-23)7-9-17)28-13-16(24-26-28)12-27-21(30)18-4-2-3-5-19(18)22(27)31/h2-10,13H,12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc(cc1)n1nc(cc1C)n1nnc(c1)CN1C(=O)c2c(C1=O)cccc2, 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-17886

 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)
 
 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/dwybpgpefgkmqs-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H15N7O2/c1-14-10-20(25-29(14)17-8-6-15(11-23)7-9-17)28-13-16(24-26-28)12-27-21(30)18-4-2-3-5-19(18)22(27)31/h2-10,13H,12H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.65 (s, 1H), 8.04–8.02 (m, 2H), 7.91–7.84 (m, 6H), 6.84 (s, 1H), 4.94 (s, 2H), 2.47 (s, 3H).
DOI: 10.14272/dwybpgpefgkmqs-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H15N7O2/c1-14-10-20(25-29(14)17-8-6-15(11-23)7-9-17)28-13-16(24-26-28)12-27-21(30)18-4-2-3-5-19(18)22(27)31/h2-10,13H,12H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 410 (100) [M + H]+, 235 (27), 219 (23), 191 (29), 175 (16), 167 (10), 154 (43), 147 (55), 136 (40), 105 (26), 91 (49).HRMS–FAB (C22H16O2N7) (m/z): [M + H]+ Calcd 410.1360; Found 410.1362. The higher masses are impurities from the mass spectrometry.instrument.
DOI: 10.6084/m9.figshare.14384951
title: Pre-optimized phage therapy on secondary <i>Acinetobacter baumannii</i> infection in four critical COVID-19 patients

description: Phage therapy is recognized as a promising alternative to antibiotics in treating pulmonary bacterial infections, however, its use has not been reported for treating secondary bacterial infections during virus pandemics such as coronavirus disease 2019 (COVID-19). We enrolled 4 patients hospitalized with critical COVID-19 and pulmonary carbapenem-resistant <i>Acinetobacter baumannii</i> (CRAB) infections to compassionate phage therapy (at 2 successive doses of 10<sup>9</sup> plaque-forming unit phages). All patients in our COVID-19-specific intensive care unit (ICU) with CRAB positive in bronchoalveolar lavage fluid or sputum samples were eligible for study inclusion if antibiotic treatment failed to eradicate their CRAB infections. While phage susceptibility testing revealed an identical profile of CRAB strains from these patients, treatment with a pre-optimized 2-phage cocktail was associated with reduced CRAB burdens. Our results suggest the potential of phages on rapid responses to secondary CRAB outbreak in COVID-19 patients.
DOI: 10.14272/wnrijncejhfapb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H13N5O/c1-9-7-13(16-14-9)18-8-12(15-17-18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,14,16)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 159.2, 146.6, 146.1, 141.1, 126.8 (2C), 122.8, 117.8, 114.3 (2C), 95.4, 55.1, 10.6.
DOI: 10.14272/wnrijncejhfapb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H13N5O/c1-9-7-13(16-14-9)18-8-12(15-17-18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,14,16)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 150 °C), m/z (%): 255 (19) [M]+, 227 (100), 212 (89), 186 (59), 171 (10), 158 (12), 155 (12), 132 (45), 117 (13), 89 (30), 77 (13), 63 (10), 57 (10).HRMS–EI (C13H13ON5) (m/z): [M]+ Calcd 255.1115; Found 255.1115.
DOI: 10.14272/wnrijncejhfapb-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H13N5O/c1-9-7-13(16-14-9)18-8-12(15-17-18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,14,16)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wnrijncejhfapb-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C13H13N5O/c1-9-7-13(16-14-9)18-8-12(15-17-18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,14,16)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/wnrijncejhfapb-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C13H13N5O/c1-9-7-13(16-14-9)18-8-12(15-17-18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,14,16)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/wnrijncejhfapb-uhfffaoysa-n.2
title: C13H13N5O
title: InChI=1S/C13H13N5O/c1-9-7-13(16-14-9)18-8-12(15-17-18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,14,16)

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/C13H13N5O/c1-9-7-13(16-14-9)18-8-12(15-17-18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,14,16), and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)c1nnn(c1)c1n[nH]c(c1)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-17866

 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)
 
 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/wnrijncejhfapb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H13N5O/c1-9-7-13(16-14-9)18-8-12(15-17-18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,14,16)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wnrijncejhfapb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H13N5O/c1-9-7-13(16-14-9)18-8-12(15-17-18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,14,16)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 12.94 (s, 1H), 8.92 (s, 1H), 7.92–7.89 (m, 2H), 7.04–7.01 (m, 2H), 6.49 (s, 1H), 3.79 (s, 3H), 2.32 (s, 3H).Impurities: This spectrum contains water at 3.34 ppm.
DOI: 10.14272/wnrijncejhfapb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H13N5O/c1-9-7-13(16-14-9)18-8-12(15-17-18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,14,16)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3196 (w), 3108 (w), 3054 (w), 2980 (w), 2958 (w), 2944 (w), 2924 (w), 2897 (w), 2866 (w), 2837 (w), 2758 (w), 1615 (w), 1592 (w), 1581 (w), 1562 (w), 1538 (w), 1497 (s), 1480 (m), 1470 (m), 1453 (m), 1442 (m), 1421 (w), 1366 (w), 1324 (vw), 1305 (vw), 1285 (m), 1245 (vs), 1224 (s), 1194 (w), 1176 (m), 1147 (w), 1111 (w), 1057 (s), 1028 (s), 1013 (s), 980 (m), 958 (w), 945 (s), 836 (vs), 795 (vs), 783 (vs), 762 (s), 727 (w), 705 (w), 686 (w), 656 (w), 636 (w), 615 (s), 543 (s), 517 (s), 453 (w), 418 (w), 390 (w) cm–1.
DOI: 10.14272/fmlltfuxllawnl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-azido-1H-pyrazole-4-carbonitrile)
title: InChI=1S/C4H2N6/c5-1-3-2-7-8-4(3)9-10-6/h2H,(H,7,8)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 13.66 (s, 1H), 8.55 (d, J = 1.2 Hz, 1H).
DOI: 10.14272/fmlltfuxllawnl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-azido-1H-pyrazole-4-carbonitrile)
title: InChI=1S/C4H2N6/c5-1-3-2-7-8-4(3)9-10-6/h2H,(H,7,8)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 149.3, 137.4, 112.3, 81.4.
DOI: 10.14272/fmlltfuxllawnl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5-azido-1H-pyrazole-4-carbonitrile)
title: InChI=1S/C4H2N6/c5-1-3-2-7-8-4(3)9-10-6/h2H,(H,7,8)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3274 (m), 3165 (m), 3089 (w), 2921 (w), 2495 (vw), 2422 (vw), 2356 (vw), 2281 (vw), 2242 (s), 2183 (vw), 2138 (vs), 2044 (w), 2030 (w), 1704 (vw), 1601 (vw), 1550 (w), 1500 (s), 1468 (vs), 1375 (s), 1307 (s), 1249 (vs), 1176 (s), 1108 (w), 1068 (s), 1023 (w), 979 (m), 942 (m), 933 (w), 851 (w), 824 (w), 799 (m), 769 (w), 725 (vs), 688 (vs), 613 (vs), 598 (vs), 530 (s), 506 (m), 493 (w) cm–1.
DOI: 10.6084/m9.figshare.8093426
title: Additional file 2: of Hierarchical cooperation of transcription factors from integration analysis of DNA sequences, ChIP-Seq and ChIA-PET data

description: Illustration of the fused network communities of TFs and the overlapping communities of GM12878 cell line.Â Nine groups are calculated, and the specific list of TFs in each community is listed. (XLSX 10 kb)
DOI: 10.14272/fmlltfuxllawnl-uhfffaoysa-n.1
title: 5-azido-1H-pyrazole-4-carbonitrile
title: InChI=1S/C4H2N6/c5-1-3-2-7-8-4(3)9-10-6/h2H,(H,7,8)

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/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 Investigations
DOI: 10.14272/fmlltfuxllawnl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5-azido-1H-pyrazole-4-carbonitrile)
title: InChI=1S/C4H2N6/c5-1-3-2-7-8-4(3)9-10-6/h2H,(H,7,8)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 60 °C), m/z (%): 134 (69) [M]+, 131 (13), 119 (15), 106 (31), 77 (100), 69 (42), 51 (67).HRMS–EI (C4H2N6) (m/z): [M]+ Calcd 134.0335; Found 134.0337.
DOI: 10.14272/xhqducmtscucrx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-azido-1-propan-2-ylpyrazole-4-carbonitrile)
title: InChI=1S/C7H8N6/c1-5(2)13-4-6(3-8)7(11-13)10-12-9/h4-5H,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 20 °C), m/z (%): 176 (66) [M]+, 148 (14), 106 (11), 77 (100), 63 (10), 52 (11), 51 (46).HRMS–EI (C7H8N6) (m/z): [M]+ Calcd 176.0805; Found 176.0806.
DOI: 10.14272/xhqducmtscucrx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-azido-1-propan-2-ylpyrazole-4-carbonitrile)
title: InChI=1S/C7H8N6/c1-5(2)13-4-6(3-8)7(11-13)10-12-9/h4-5H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 149.8, 133.0, 111.6, 82.8, 55.5, 22.3 (2C).
DOI: 10.14272/xhqducmtscucrx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-azido-1-propan-2-ylpyrazole-4-carbonitrile)
title: InChI=1S/C7H8N6/c1-5(2)13-4-6(3-8)7(11-13)10-12-9/h4-5H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3131 (vw), 3075 (vw), 2983 (w), 2936 (vw), 2367 (vw), 2232 (s), 2130 (vs), 1543 (s), 1476 (vs), 1391 (m), 1373 (m), 1339 (w), 1244 (vs), 1180 (s), 1149 (m), 1132 (m), 1094 (w), 1075 (m), 992 (m), 890 (w), 829 (m), 693 (m), 656 (w), 639 (m), 619 (m), 530 (w), 514 (w), 503 (w), 452 (w), 418 (w), 375 (w) cm–1.
DOI: 10.14272/xhqducmtscucrx-uhfffaoysa-n.1
title: 3-azido-1-propan-2-yl-pyrazole-4-carbonitrile
title: InChI=1S/C7H8N6/c1-5(2)13-4-6(3-8)7(11-13)10-12-9/h4-5H,1-2H3

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/C7H8N6/c1-5(2)13-4-6(3-8)7(11-13)10-12-9/h4-5H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1nn(cc1C#N)C(C)C, and by the IUPAC name[cheminf_000107]: 3-azido-1-propan-2-ylpyrazole-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-17831

 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 Investigations
DOI: 10.14272/xhqducmtscucrx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-azido-1-propan-2-ylpyrazole-4-carbonitrile)
title: InChI=1S/C7H8N6/c1-5(2)13-4-6(3-8)7(11-13)10-12-9/h4-5H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.69 (s, 1H), 4.40 (sept, J = 6.6 Hz, 1H), 1.51 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/bzghbvixedkdek-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H8N6/c12-6-10-8-17(15-11(10)14-16-13)7-9-4-2-1-3-5-9/h1-5,8H,7H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bzghbvixedkdek-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C11H8N6/c12-6-10-8-17(15-11(10)14-16-13)7-9-4-2-1-3-5-9/h1-5,8H,7H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/bzghbvixedkdek-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H8N6/c12-6-10-8-17(15-11(10)14-16-13)7-9-4-2-1-3-5-9/h1-5,8H,7H2

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 70 °C), m/z (%): 224 (11) [M]+, 91 (100), 65 (12).HRMS–EI (C11H8N6) (m/z): [M]+ Calcd 224.0805; Found 224.0806.
DOI: 10.14272/bzghbvixedkdek-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H8N6/c12-6-10-8-17(15-11(10)14-16-13)7-9-4-2-1-3-5-9/h1-5,8H,7H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 150.4, 135.5, 133.7, 129.2 (2C), 129.1, 128.3 (2C), 111.2, 83.9, 57.1.
DOI: 10.14272/bzghbvixedkdek-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H8N6/c12-6-10-8-17(15-11(10)14-16-13)7-9-4-2-1-3-5-9/h1-5,8H,7H2

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3126 (w), 3068 (w), 3036 (w), 2958 (w), 2915 (w), 2506 (vw), 2376 (vw), 2232 (s), 2143 (vs), 2139 (vs), 2099 (s), 1698 (w), 1677 (w), 1541 (s), 1476 (vs), 1456 (vs), 1439 (vs), 1375 (m), 1358 (m), 1333 (w), 1307 (w), 1278 (w), 1256 (vs), 1207 (m), 1186 (w), 1173 (w), 1160 (vs), 1122 (m), 1078 (w), 1028 (w), 1001 (w), 967 (w), 949 (w), 918 (w), 853 (m), 824 (m), 807 (w), 772 (m), 705 (vs), 688 (vs), 643 (s), 619 (s), 585 (m), 554 (m), 528 (m), 504 (m), 456 (w), 399 (s), 377 (w) cm–1.
DOI: 10.14272/bzghbvixedkdek-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H8N6/c12-6-10-8-17(15-11(10)14-16-13)7-9-4-2-1-3-5-9/h1-5,8H,7H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bzghbvixedkdek-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C11H8N6/c12-6-10-8-17(15-11(10)14-16-13)7-9-4-2-1-3-5-9/h1-5,8H,7H2

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/bzghbvixedkdek-uhfffaoysa-n.1
title: 3-azido-1-benzyl-1H-pyrazole-4-carbonitrile
title: InChI=1S/C11H8N6/c12-6-10-8-17(15-11(10)14-16-13)7-9-4-2-1-3-5-9/h1-5,8H,7H2

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/C11H8N6/c12-6-10-8-17(15-11(10)14-16-13)7-9-4-2-1-3-5-9/h1-5,8H,7H2, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1nn(cc1C#N)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-17819

 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: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 Investigations
DOI: 10.14272/bzghbvixedkdek-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H8N6/c12-6-10-8-17(15-11(10)14-16-13)7-9-4-2-1-3-5-9/h1-5,8H,7H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.58 (s, 1H), 7.43–7.36 (m, 3H), 7.30–7.24 (m, 2H), 5.20 (s, 2H).
DOI: 10.14272/kcaxryjmufapld-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (ethyl 3-azido-1-benzylpyrazole-4-carboxylate)
title: InChI=1S/C13H13N5O2/c1-2-20-13(19)11-9-18(16-12(11)15-17-14)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 40 °C), m/z (%): 271 (5) [M]+, 198 (6), 143 (6), 91 (100), 65 (12).HRMS–EI (C13H13O2N5) (m/z): [M]+ Calcd 271.1064; Found 271.1065.