3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester

HCID 656969CAS 346440-86-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C
InChIKey: MSYGAHOHLUJIKV-UHFFFAOYSA-N
分子式: C14H15N3O4
平均分子量: 289.29 g/mol
単同位体質量: 289.10625596

概要

Compounds that specifically inhibit PHOSPHODIESTERASE 4.

名称と識別子

優先名称: 3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester
IUPAC: ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate
英語名: 3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester
分子式: C14H15N3O4
分子量: 289.29

名称と別名

346440-86-64 Inhibitor, PhosphodiesteraseCHEBI:68844DTXCID10300745DTXSID70349675Inhibitor, PDE-4Inhibitor, PDE4Inhibitor, Phosphodiesterase 4Inhibitors, PDE-4Inhibitors, PDE4Inhibitors, Phosphodiesterase 4PDE 4 Inhibitor

名称をさらに表示

Ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1h-pyrazole-4-carboxylate3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester1H-Pyrazole-4-carboxylic acid, 3,5-dimethyl-1-(3-nitrophenyl)-, ethyl ester

PDE 4 InhibitorsPDE-4 InhibitorPDE-4 InhibitorsPhosphodiesterase 4 InhibitorPhosphodiesterase 4 Inhibitorsphosphodiesterase IV inhibitorphosphodiesterase IV inhibitorsPhosphodiesterase Type 4 Inhibitor

データベース識別子

CAS: 346440-86-6
PubChem CID: 656969
DTXSID: DTXSID70349675
ChEMBL: CHEMBL1230564
UNII: JT7Z77NV2G
Nikkaji: J2.142.344K

物性

構造計算による物性

XLogP: 2.7
極性表面積: 89.9 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 21
形式電荷: 0
複雑度: 398

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

貯蔵温度: -20 °C · Store at -20°C
溶解性: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2) (1:10): 0.1 mg/ml; Ethanol: 5 mg/ml
外見: Solid