3-azido-1-propan-2-yl-pyrazole-4-carbonitrile

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/C7H8N6/c1-5(2)13-4-6(3-8)7(11-13)10-12-9/h4-5H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1nn(cc1C#N)C(C)C, and by the IUPAC name[cheminf_000107]: 3-azido-1-propan-2-ylpyrazole-4-carbonitrile.

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-17831

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: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

本描述涉及的物理化学实体（physical chemical entity）[CHEBI_24431]与分子（molecule）[CHEBI_25367]相关联。
该分子（molecule）[CHEBI_25367]可通过以下结构描述符（structural descriptors）[cheminf_000085]进行表征：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C7H8N6/c1-5(2)13-4-6(3-8)7(11-13)10-12-9/h4-5H,1-2H3
标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：[N-]=[N+]=Nc1nn(cc1C#N)C(C)C
IUPAC命名（IUPAC name）[cheminf_000107]：3-叠氮基-1-异丙基吡唑-4-甲腈。
该物理化学实体（physical chemical entity）[CHEBI_24431]包含组分溶剂（component solvent）[CHEBI_46787]，其可通过标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]表征：
该物理化学实体（physical chemical entity）[CHEBI_24431]在科研数据仓库（research data repository）chemotion（www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR）中登记的样本编号（Sample ID）为：CRS-17831。
该物理化学实体（physical chemical entity）[CHEBI_24431]可通过以下物理描述符（physical descriptors）[CHEMINF_000025]进行表征：
熔点描述符（Melting point descriptor）[CHEMINF_000256]：
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（physical chemical entity）[CHEBI_24431]还可通过以下分析测定实验（assays）[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 氢核磁共振波谱法（1H nuclear magnetic resonance spectroscopy, 1H NMR）
CHMO:0000595 | 碳-13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（physical chemical entity）[CHEBI_24431]已被提交至卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库（Molecule Archive），其对应的样本编号为：
所用本体如下：
CHEBI：生物兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（chemical information ontology，即关于化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物医学调查本体（Ontology for Biomedical Investigations）