ethyl 2-(3-azido-4-cyano-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/C8H8N6O2/c1-2-16-7(15)5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)Cn1nc(c(c1)C#N)N=[N+]=[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-23355

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 47.9 - 49.8 (°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

本条目描述的是与分子[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[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C8H8N6O2/c1-2-16-7(15)-5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3，以及规范SMILES描述符[cheminf_000007]：CCOC(=O)Cn1nc(c(c1)C#N)N=[N+]=[N-]，同时可通过IUPAC名称[cheminf_000107]表征：。
该物理化学实体[CHEBI_24431]包含组分溶剂[CHEBI_46787]，其规范SMILES描述符[cheminf_000007]为：
该物理化学实体[CHEBI_24431]在研究数据仓储chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-23355
该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]表征：
熔点描述符[CHEMINF_000256]：47.9 - 49.8 ℃
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：
该物理化学实体[CHEBI_24431]还可通过以下检测实验[OBI:0000070][CHMO:0001133]表征：
CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0000596 | 无畸变极化转移增强谱（DEPT）
CHMO:0000596 | 无畸变极化转移增强谱（DEPT）
CHMO:0000604 | 异核单量子相干谱（HSQC）
CHMO:0000601 | 异核多键相干谱（HMBC）
CHMO:0000470 | 质谱法（MS）
CHMO:0000630 | 红外吸收光谱法（IR）
该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（KIT）分子档案库，样本编号为：

所用本体：
CHEBI - 生物感兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF - 化学信息本体（关于化学实体的信息实体）
CHMO - 化学方法本体
OBI - 生物调查本体（Ontology for Biomedical Investigations）