ethyl (E)-2-(4-cyano-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-1-yl)acetate

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/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)Cn1ncc(c1/N=N/N(C(C)C)C(C)C)C#N, and by the IUPAC name[cheminf_000107]: ethyl 2-[4-cyano-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazol-1-yl]acetate.

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-19380

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 79.5 - 84.5 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)

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

CHMO:0000599 | correlation spectroscopy (COSY)

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