methyl (E)-4-((4-cyano-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-1-yl)methyl)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/C19H24N6O2/c1-13(2)25(14(3)4)23-22-18-17(10-20)11-21-24(18)12-15-6-8-16(9-7-15)19(26)27-5/h6-9,11,13-14H,12H2,1-5H3/b23-22+, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)Cn1ncc(c1/N=N/N(C(C)C)C(C)C)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-36732

  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:0000604 | heteronuclear single quantum coherence (HSQC)

    CHMO:0000470 | mass spectrometry (MS)

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

    CHMO:0000630 | infrared absorption spectroscopy (IR)

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

    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