methyl 4-(1-(5-methyl-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/C14H13N5O2/c1-9-7-13(17-15-9)19-8-12(16-18-19)10-3-5-11(6-4-10)14(20)21-2/h3-8H,1-2H3,(H,15,17), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1nnn(c1)c1n[nH]c(c1)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-20696

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 191.0 - 236.7 (°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: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

这是一个与分子[CHEBI_25367]相关联的物理化学实体[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符（structural descriptors）[cheminf_000085]进行描述：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C14H13N5O2/c1-9-7-13(17-15-9)19-8-12(16-18-19)10-3-5-11(6-4-10)14(20)21-2/h3-8H,1-2H3,(H,15,17)，以及规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：COC(=O)c1ccc(cc1)c1nnn(c1)c1n[nH]c(c1)C，还可通过IUPAC名称（IUPAC name）[cheminf_000107]描述：

该物理化学实体[CHEBI_24431]含有组分溶剂（component solvent）[CHEBI_46787]，其规范SMILES描述符[cheminf_000007]为：

该物理化学实体[CHEBI_24431]可通过以下物理描述符（physical descriptors）[CHEMINF_000025]进行描述：
熔点描述符（melting point descriptor）[CHEMINF_000256]：191.0 - 236.7（°C）
沸点描述符（boiling point descriptor）[CHEMINF_000257]：
折射率描述符（refractive index descriptor）[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]可通过以下测定方法（assays）[OBI:0000070][CHMO:0001133]进一步描述：

CHMO:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy, 1H NMR）

CHMO:0000595 | 13C核磁共振波谱法（13C nuclear magnetic resonance spectroscopy, 13C NMR）

CHMO:0000470 | 质谱法（mass spectrometry, MS）

CHMO:0000630 | 红外吸收光谱法（infrared absorption spectroscopy, IR）

该物理化学实体[CHEBI_24431]已存入卡尔斯鲁厄理工学院（Karlsruhe Insitute of Technology, KIT）的分子档案库，对应的样本编号为：

使用的本体：
CHEBI - 生物相关化学实体（Chemical Entities of Biological Interest）
CHEMINF - 化学信息本体（chemical information ontology，关于化学实体的信息实体）
CHMO - 化学方法本体（Chemical Methods Ontology）
OBI - 生物医学研究本体（Ontology for Biomedical Investigations）