methyl 4-(1-(4-cyano-1H-pyrazol-3-yl)-1H-1,2,3-triazol-4-yl)benzoate

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/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1nnn(c1)c1n[nH]cc1C#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-22860

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 200.4 - 241.9 (°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: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