4-(4-methoxyphenyl)-1-(5-methyl-1-(4-nitrophenyl)-1H-pyrazol-3-yl)-1H-1,2,3-triazole

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/C19H16N6O3/c1-13-11-19(21-24(13)15-5-7-16(8-6-15)25(26)27)23-12-18(20-22-23)14-3-9-17(28-2)10-4-14/h3-12H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)c1nnn(c1)c1cc(n(n1)c1ccc(cc1)[N+](=O)[O-])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-22840

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 201.7 - 215.7 (°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