cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/rjxqilxrdfyrbg-uhfffaoysa-n.1
title: ethyl 1-(3-cyanobenzyl)-3-(4-((1,3-dioxoisoindolin-2-yl)methyl)-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C25H19N7O4/c1-2-36-25(35)21-15-30(12-17-7-5-6-16(10-17)11-26)28-22(21)32-14-18(27-29-32)13-31-23(33)19-8-3-4-9-20(19)24(31)34/h3-10,14-15H,2,12-13H2,1H3

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/C25H19N7O4/c1-2-36-25(35)21-15-30(12-17-7-5-6-16(10-17)11-26)28-22(21)32-14-18(27-29-32)13-31-23(33)19-8-3-4-9-20(19)24(31)34/h3-10,14-15H,2,12-13H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1n1nnc(c1)CN1C(=O)c2c(C1=O)cccc2)Cc1cccc(c1)C#N, 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-18201

 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/rjxqilxrdfyrbg-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H19N7O4/c1-2-36-25(35)21-15-30(12-17-7-5-6-16(10-17)11-26)28-22(21)32-14-18(27-29-32)13-31-23(33)19-8-3-4-9-20(19)24(31)34/h3-10,14-15H,2,12-13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rjxqilxrdfyrbg-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H19N7O4/c1-2-36-25(35)21-15-30(12-17-7-5-6-16(10-17)11-26)28-22(21)32-14-18(27-29-32)13-31-23(33)19-8-3-4-9-20(19)24(31)34/h3-10,14-15H,2,12-13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rjxqilxrdfyrbg-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C25H19N7O4/c1-2-36-25(35)21-15-30(12-17-7-5-6-16(10-17)11-26)28-22(21)32-14-18(27-29-32)13-31-23(33)19-8-3-4-9-20(19)24(31)34/h3-10,14-15H,2,12-13H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/rjxqilxrdfyrbg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H19N7O4/c1-2-36-25(35)21-15-30(12-17-7-5-6-16(10-17)11-26)28-22(21)32-14-18(27-29-32)13-31-23(33)19-8-3-4-9-20(19)24(31)34/h3-10,14-15H,2,12-13H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3139 (vw), 2982 (vw), 2231 (w), 1771 (w), 1707 (vs), 1611 (w), 1585 (w), 1551 (m), 1537 (m), 1485 (w), 1466 (w), 1428 (m), 1392 (vs), 1371 (s), 1357 (s), 1326 (m), 1299 (w), 1242 (vs), 1188 (w), 1159 (m), 1112 (vs), 1098 (s), 1088 (s), 1040 (s), 1024 (m), 986 (w), 935 (s), 914 (m), 863 (w), 840 (w), 798 (w), 768 (s), 752 (s), 713 (vs), 686 (s), 657 (m), 647 (m), 613 (m), 586 (w), 550 (m), 528 (s), 487 (w), 460 (w), 439 (w), 399 (w), 384 (w) cm–1.
DOI: 10.14272/rjxqilxrdfyrbg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H19N7O4/c1-2-36-25(35)21-15-30(12-17-7-5-6-16(10-17)11-26)28-22(21)32-14-18(27-29-32)13-31-23(33)19-8-3-4-9-20(19)24(31)34/h3-10,14-15H,2,12-13H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.23 (s, 1H), 8.08 (s, 1H), 7.84–7.79 (m, 2H), 7.72–7.67 (m, 2H), 7.61 (dt, J = 7.6, 1.5 Hz, 1H), 7.58–7.52 (m, 2H), 7.47 (t, J = 7.7 Hz, 1H), 5.37 (s, 2H), 5.06 (s, 2H), 4.16 (q, J = 7.2 Hz, 2H), 1.15 (t, J = 7.2 Hz, 3H).
DOI: 10.14272/rjxqilxrdfyrbg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C25H19N7O4/c1-2-36-25(35)21-15-30(12-17-7-5-6-16(10-17)11-26)28-22(21)32-14-18(27-29-32)13-31-23(33)19-8-3-4-9-20(19)24(31)34/h3-10,14-15H,2,12-13H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 482 (100) [M+1]+, 279 (12), 154 (17), 136 (15), 123 (12), 116 (22), 111 (11), 109 (16), 105 (11), 97 (25), 95 (23), 91 (20).HRMS–FAB (C25H20O4N7) (m/z): [M + H]+ Calcd 482.1571; Found 482.1572.The higher masses are impurities from the device.
DOI: 10.14272/rjxqilxrdfyrbg-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C25H19N7O4/c1-2-36-25(35)21-15-30(12-17-7-5-6-16(10-17)11-26)28-22(21)32-14-18(27-29-32)13-31-23(33)19-8-3-4-9-20(19)24(31)34/h3-10,14-15H,2,12-13H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.6084/m9.figshare.7576763.v1
title: Additional file 10: of The genome-wide transcriptional consequences of the nullisomic-tetrasomic stocks for homoeologous group 7 in bread wheat

description: Significantly differentially expressed genes with FDR less than 0.001 in N7DT7B stock compared with CS. (XLSX 451 kb)
DOI: 10.6084/m9.figshare.17013950
title: Identified urinary proteins of male donkey foals and adult male donkeys

description: Qualitative and quantitative analysis of
urinary proteome in donkey foals and adult donkeys. Nano-HPLC-MS/MS analysis method was applied to
establish the profiles of urine protein based on the urinary samples collected
from nine newborn donkey foals and nine adult male donkeys. In total, 2179
proteins were identified in all urine samples. <br>
DOI: 10.14272/oemvmgjiokdnbc-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C18H17F2N5O4/c1-3-28-18(27)16-9-24(7-12-4-13(19)6-14(20)5-12)22-17(16)25-8-15(21-23-25)10-29-11(2)26/h4-6,8-9H,3,7,10H2,1-2H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -107.74.
DOI: 10.14272/oemvmgjiokdnbc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H17F2N5O4/c1-3-28-18(27)16-9-24(7-12-4-13(19)6-14(20)5-12)22-17(16)25-8-15(21-23-25)10-29-11(2)26/h4-6,8-9H,3,7,10H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.28 (s, 1H), 8.06 (s, 1H), 6.85–6.77 (m, 3H), 5.32 (s, 2H), 5.28 (s, 2H), 4.21 (q, J = 7.1 Hz, 2H), 2.06 (s, 3H), 1.23 (t, J = 7.2 Hz, 3H).
DOI: 10.14272/oemvmgjiokdnbc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H17F2N5O4/c1-3-28-18(27)16-9-24(7-12-4-13(19)6-14(20)5-12)22-17(16)25-8-15(21-23-25)10-29-11(2)26/h4-6,8-9H,3,7,10H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3084 (vw), 2982 (w), 2962 (vw), 1718 (vs), 1625 (s), 1598 (s), 1550 (s), 1540 (s), 1462 (s), 1446 (s), 1408 (w), 1381 (m), 1364 (s), 1319 (s), 1235 (vs), 1160 (s), 1118 (vs), 1026 (vs), 999 (vs), 919 (m), 841 (s), 771 (vs), 734 (m), 686 (m), 654 (m), 622 (m), 605 (m), 589 (m), 554 (w), 510 (m), 494 (w), 466 (w), 455 (w), 442 (w), 438 (w), 424 (w), 405 (w), 395 (w), 381 (w) cm–1.
DOI: 10.14272/oemvmgjiokdnbc-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C18H17F2N5O4/c1-3-28-18(27)16-9-24(7-12-4-13(19)6-14(20)5-12)22-17(16)25-8-15(21-23-25)10-29-11(2)26/h4-6,8-9H,3,7,10H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/oemvmgjiokdnbc-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H17F2N5O4/c1-3-28-18(27)16-9-24(7-12-4-13(19)6-14(20)5-12)22-17(16)25-8-15(21-23-25)10-29-11(2)26/h4-6,8-9H,3,7,10H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oemvmgjiokdnbc-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C18H17F2N5O4/c1-3-28-18(27)16-9-24(7-12-4-13(19)6-14(20)5-12)22-17(16)25-8-15(21-23-25)10-29-11(2)26/h4-6,8-9H,3,7,10H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/oemvmgjiokdnbc-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H17F2N5O4/c1-3-28-18(27)16-9-24(7-12-4-13(19)6-14(20)5-12)22-17(16)25-8-15(21-23-25)10-29-11(2)26/h4-6,8-9H,3,7,10H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oemvmgjiokdnbc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H17F2N5O4/c1-3-28-18(27)16-9-24(7-12-4-13(19)6-14(20)5-12)22-17(16)25-8-15(21-23-25)10-29-11(2)26/h4-6,8-9H,3,7,10H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 406 (100) [M+1]+, 318 (23), 290 (33), 127 (63), 95 (11), 91 (12).HRMS–FAB (C18H18O4N5F2) (m/z): [M + H]+ Calcd 406.1321; Found 406.1322.The higher masses are impurities from the device.
DOI: 10.14272/oemvmgjiokdnbc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H17F2N5O4/c1-3-28-18(27)16-9-24(7-12-4-13(19)6-14(20)5-12)22-17(16)25-8-15(21-23-25)10-29-11(2)26/h4-6,8-9H,3,7,10H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 170.7 (Cq), 163.29 (dd, J = 250.8, 12.7 Hz, Cq, 2C), 160.6 (Cq), 144.7 (Cq), 142.1 (Cq), 137.8 (t, J = 9.2 Hz, Cq), 135.2 (CH), 126.2 (CH), 111.0 (dd, J = 6.9 Hz, J = 18.5 Hz, CH, 2C), 108.5 (Cq), 104.4 (t, J = 25.0 Hz, CH), 60.9 (CH2), 57.3 (CH2), 56.0 (t, J = 1.9 Hz, CH2), 20.7 (CH3), 14.0 (CH3).
DOI: 10.14272/oemvmgjiokdnbc-uhfffaoysa-n.1
title: ethyl 3-(4-(acetoxymethyl)-1H-1,2,3-triazol-1-yl)-1-(3,5-difluorobenzyl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C18H17F2N5O4/c1-3-28-18(27)16-9-24(7-12-4-13(19)6-14(20)5-12)22-17(16)25-8-15(21-23-25)10-29-11(2)26/h4-6,8-9H,3,7,10H2,1-2H3

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/C18H17F2N5O4/c1-3-28-18(27)16-9-24(7-12-4-13(19)6-14(20)5-12)22-17(16)25-8-15(21-23-25)10-29-11(2)26/h4-6,8-9H,3,7,10H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1n1nnc(c1)COC(=O)C)Cc1cc(F)cc(c1)F, 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-18212

 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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/nmqyikiiujyzlg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H10N6/c1-9-2-4-10(5-3-9)7-18-8-11(6-13)12(16-18)15-17-14/h2-5,8H,7H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3129 (w), 3074 (w), 2948 (w), 2921 (w), 2853 (w), 2359 (w), 2231 (s), 2139 (vs), 2099 (m), 2033 (w), 1914 (w), 1687 (vw), 1615 (vw), 1545 (s), 1514 (w), 1470 (vs), 1458 (s), 1429 (s), 1377 (s), 1349 (m), 1323 (w), 1309 (w), 1244 (vs), 1214 (w), 1203 (m), 1186 (w), 1153 (s), 1115 (w), 1099 (w), 1038 (w), 1023 (w), 1000 (m), 969 (w), 939 (w), 851 (w), 839 (s), 820 (m), 812 (m), 755 (s), 727 (vs), 690 (vs), 635 (s), 623 (s), 575 (m), 528 (m), 503 (m), 469 (s), 401 (s), 375 (m) cm–1.
DOI: 10.14272/nmqyikiiujyzlg-uhfffaoysa-n.1
title: 3-azido-1-(4-methylbenzyl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C12H10N6/c1-9-2-4-10(5-3-9)7-18-8-11(6-13)12(16-18)15-17-14/h2-5,8H,7H2,1H3

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/C12H10N6/c1-9-2-4-10(5-3-9)7-18-8-11(6-13)12(16-18)15-17-14/h2-5,8H,7H2,1H3, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1nn(cc1C#N)Cc1ccc(cc1)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-17849

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 100.0 - 101.5 (°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)
 
 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: 10.6084/m9.figshare.7576781.v1
title: Additional file 12: of The genome-wide transcriptional consequences of the nullisomic-tetrasomic stocks for homoeologous group 7 in bread wheat

description: Table S3. The significantly differentially expressed genes in the NT stocks for group 7 compared with CS. Chrs, chromosomes. (XLS 24 kb)
DOI: 10.14272/nmqyikiiujyzlg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H10N6/c1-9-2-4-10(5-3-9)7-18-8-11(6-13)12(16-18)15-17-14/h2-5,8H,7H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.54 (s, 1H), 7.20 (dd, J = 8.1 Hz, J = 18.1 Hz, 4H), 5.16 (s, 2H), 2.38 (s, 3H).
DOI: 10.14272/nmqyikiiujyzlg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H10N6/c1-9-2-4-10(5-3-9)7-18-8-11(6-13)12(16-18)15-17-14/h2-5,8H,7H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 80 °C), m/z (%): 238 (17) [M]+, 105 (100).HRMS–EI (C12H10N6) (m/z): [M]+ Calcd 238.0961; Found 238.0962.
DOI: 10.14272/nmqyikiiujyzlg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H10N6/c1-9-2-4-10(5-3-9)7-18-8-11(6-13)12(16-18)15-17-14/h2-5,8H,7H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 150.4, 139.2, 135.3, 130.6, 129.9 (2C), 128.4 (2C), 111.3, 83.8, 56.9, 21.2.
DOI: 10.14272/xwylzjsxzashcl-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H12BrN5O2/c1-2-21-13(20)11-8-19(17-12(11)16-18-15)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xwylzjsxzashcl-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C13H12BrN5O2/c1-2-21-13(20)11-8-19(17-12(11)16-18-15)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/xwylzjsxzashcl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H12BrN5O2/c1-2-21-13(20)11-8-19(17-12(11)16-18-15)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 161.5 (Cq), 148.5 (Cq), 134.7 (CH), 133.6 (Cq), 132.2 (CH, 2C), 129.7 (CH, 2C), 122.9 (Cq), 105.5 (Cq), 60.5 (CH2), 56.0 (CH2), 14.4 (CH3).
DOI: 10.14272/xwylzjsxzashcl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H12BrN5O2/c1-2-21-13(20)11-8-19(17-12(11)16-18-15)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 110 °C), m/z (%): 349/351 (4/4) [M]+, 169/171 (100/94), 90 (29).HRMS–EI (C13H12O2N5Br) (m/z): [M]+ Calcd 349.0169; Found 349.0169.
DOI: 10.14272/xwylzjsxzashcl-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H12BrN5O2/c1-2-21-13(20)11-8-19(17-12(11)16-18-15)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xwylzjsxzashcl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H12BrN5O2/c1-2-21-13(20)11-8-19(17-12(11)16-18-15)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3119 (w), 3077 (w), 2985 (w), 2962 (w), 2936 (w), 2924 (w), 2901 (w), 2868 (w), 2129 (vs), 1681 (vs), 1594 (w), 1545 (vs), 1477 (vs), 1466 (vs), 1428 (m), 1407 (w), 1392 (w), 1380 (m), 1364 (s), 1329 (m), 1316 (w), 1306 (w), 1285 (vs), 1272 (s), 1213 (vs), 1198 (vs), 1171 (s), 1113 (w), 1094 (vs), 1067 (vs), 1021 (s), 1010 (vs), 943 (m), 880 (m), 861 (w), 843 (s), 816 (m), 805 (s), 788 (s), 773 (vs), 737 (vs), 683 (m), 640 (s), 630 (w), 616 (vs), 530 (m), 517 (m), 484 (s), 418 (w), 378 (s) cm–1.
DOI: 10.14272/xwylzjsxzashcl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H12BrN5O2/c1-2-21-13(20)11-8-19(17-12(11)16-18-15)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.74 (s, 1H), 7.54–7.51 (m, 2H), 7.17–7.14 (m, 2H), 5.14 (s, 2H), 4.28 (q, J = 7.2 Hz, 2H), 1.33 (t, J = 7.1 Hz, 3H). Impurities: 2.18 ppm (acetone) and 0.08 (silicon grease).
DOI: 10.14272/xwylzjsxzashcl-uhfffaoysa-n.1
title: ethyl 3-azido-1-(4-bromobenzyl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C13H12BrN5O2/c1-2-21-13(20)11-8-19(17-12(11)16-18-15)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3

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/C13H12BrN5O2/c1-2-21-13(20)11-8-19(17-12(11)16-18-15)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1N=[N+]=[N-])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-18252

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 94.7 - 95.2 (°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 Investigations
DOI: 10.14272/xwylzjsxzashcl-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C13H12BrN5O2/c1-2-21-13(20)11-8-19(17-12(11)16-18-15)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/gfunaxvzsjsisa-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: 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

description: dataset for heteronuclear single quantum coherence (HSQC)