ethyl 5-amino-1H-pyrazole-4-carboxylate

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/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9), and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1c[nH]nc1N, and by the IUPAC name[cheminf_000107]: ethyl 5-amino-1~{H}-pyrazole-4-carboxylate.

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-37759

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:0000601 | heteronuclear multiple bond coherence (HMBC)

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

CHMO:0000599 | correlation spectroscopy (COSY)

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

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

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

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

本数据集关联一个隶属于分子[CHEBI_25367]的物理化学实体（physical chemical entity）[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/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)，标准SMILES描述符[CHEMINF_000007]：CCOC(=O)c1c[nH]nc1N，其IUPAC命名[CHEMINF_000107]为5-氨基-1H-吡唑-4-羧酸乙酯。
该物理化学实体[CHEBI_24431]包含一种组分溶剂[CHEBI_46787]，其标准SMILES描述符[CHEMINF_000007]为：
该物理化学实体[CHEBI_24431]已在研究数据仓库chemotion（www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR）中完成注册，对应样本编号为CRS-37759。
该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]进行表征：熔点描述符[CHEMINF_000256]、沸点描述符[CHEMINF_000257]、折射率描述符[CHEMINF_000253]，未提供具体实测数值。
该物理化学实体[CHEBI_24431]还可通过以下检测实验[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000601 | 异核多键相关谱（HMBC, heteronuclear multiple bond coherence）
CHMO:0000596 | 无畸变极化转移增强谱（DEPT, distortionless enhancement with polarization transfer）
CHMO:0000599 | 相关光谱（COSY, correlation spectroscopy）
CHMO:0000604 | 异核单量子相干谱（HSQC, heteronuclear single quantum coherence）
CHMO:0000593 | 1H核磁共振波谱法（1H NMR, 1H nuclear magnetic resonance spectroscopy）
CHMO:0000596 | 无畸变极化转移增强谱（DEPT, distortionless enhancement with polarization transfer）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR, 13C nuclear magnetic resonance spectroscopy）
该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（KIT, Karlsruhe Institute of Technology）分子档案库，对应样本编号为：
所用本体如下：
CHEBI：生物感兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（用于描述化学实体相关信息的信息实体）
CHMO：化学方法本体
OBI：生物调查本体（Ontology for Biomedical Investigations）