CAS 500011-91-6 1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-, ethyl ester (HCID 10065383)

基本情報

CAS: 500011-91-6
標準SMILES: CCOC(=O)C1CC(Br)=NN1c1ncccc1Cl
InChIKey: GUAZTUMVVYURLC-UHFFFAOYSA-N
分子式: C11H11BrClN3O2
平均分子量: 332.58 g/mol
単同位体質量: 330.97231637

名称と識別子

優先名称: 1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-, ethyl ester
IUPAC: ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate
英語名: 5-BROMO-2-(3-CHLORO-PYRIDIN-2-YL)-3,4-DIHYDRO-2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
分子式: C11H11BrClN3O2
分子量: 332.58

名称と別名

Ethyl 3-bromo-1-(3-chloropyridin-2-yl)-4,5-dihydro-1H-pyrazole-5-carboxylateDTXSID801123251EC 805-389-81H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-, ethyl esterRefChem:439102DTXCID101554790805-389-8500011-91-6MFCD09955583Ethyl 5-bromo-2-(3-chloropyridin-2-yl)-3,4-dihydropyrazole-3-carboxylateethyl 3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-1H-pyrazole-5-carboxylate5-bromo-2-(3-chloro-pyridin-2-yl)-3,4-dihydro-2h-pyrazole-3-carboxylic acid ethyl ester

名称をさらに表示

2-(3-bromo-4-ethyl-4,5-dihydro-1H-pyrazol-1-yl)-3-chloropyridineEthyl?3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-1H-pyrazole-5-carboxylate5-BROMO-2-(3-CHLORO-PYRIDIN-2-YL)-3,4-DIHYDRO-2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER ISO 9001：2015 REACH

SCHEMBL1581329GUAZTUMVVYURLC-UHFFFAOYSA-NSY385504DB-401189NS00006662G63137Ethyl 1-(3-chloro-2-pyridinyl)-3-bromo-2-pyrazoline-5-carboxylateEthyl 3-Bromo-1-(3-chloro-2-pyridyl)-4,5-dihydropyrazole-5-carboxylate

物性

構造計算による物性

XLogP: 2.8
極性表面積: 54.8 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: 18
形式電荷: 0
複雑度: 353

物理化学的性質

融点: 59 · 59-60 °C
沸点: 396.1 · 396.1±52.0 °C(Predicted)
比重(密度): 1.68 · 1.68±0.1 g/cm3(Predicted)
酸解離定数(Pka): 4.54 · 4.54±0.29(Predicted)
InChI: InChI=1S/C11H11BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-5,8H,2,6H2,1H3
InChIKey: GUAZTUMVVYURLC-UHFFFAOYSA-N
SMILES: N1(C2=NC=CC=C2Cl)C(C(OCC)=O)CC(Br)=N1