Dataset

4-(3-azido-5-methyl-1H-pyrazol-1-yl)benzonitrile

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/c1-8-6-11(14-16-13)15-17(8)10-4-2-9(7-12)3-5-10/h2-6H,1H3, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1nn(c(c1)C)c1ccc(cc1)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-37998

  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:0000470 | mass spectrometry (MS)

    CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

    CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

    CHMO:0000630 | infrared absorption spectroscopy (IR)

    CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

    CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

  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

Chemical Info

molecular Image
InChI InChI=1S/C11H8N6/c1-8-6-11(14-16-13)15-17(8)10-4-2-9(7-12)3-5-10/h2-6H,1H3
SMILES Cc1cc(N=[N+]=[N-])nn1-c1ccc(C#N)cc1
InChI Key KIQBPEXSAZKVRR-UHFFFAOYSA-N
Molecular Formula C11H8N6

Data and Resources

Related Resources

Metadata Information

Field Value
DOI
License URL
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Author Holzhauer, Laura, Wippert, Nicolai, Gräßle, Simone
Maintainer chemotion-repository
Language en
Measurement Technique IRI
MetadataCreated 2024-02-11T03:10:53.531902
MetadataModified 2024-02-11T03:10:53.531906
MetadataPublished
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