1-[2-chloro-5-(trifluoromethyl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase编号: 266471
• 分子式: C14H10ClF3N2O2
• 平均质量: 330.6896096
• 单一同位素质量: 330.03828991
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1n1nc(c2c1CCC2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C14H10ClF3N2O2/c15-9-5-4-7(14(16,17)18)6-11(9)20-10-3-1-2-8(10)12(19-20)13(21)22/h4-6H,1-3H2,(H,21,22)
• InChIKey: BOJUOGNLBNUJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(trifluoromethyl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC传统名: 1-[2-chloro-5-(trifluoromethyl)phenyl]-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• 别名: 1-[2-chloro-5-(trifluoromethyl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD09049995
• PubChem SID: 164322381
• PubChem CID: 16777534

理论计算性质

• Acid pKa: 3.1467803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0281234
• LogD (pH = 7.4): 0.9016694
• Log P: 4.3561697
• 摩尔折射率: 74.9951 cm^3
• 极化性: 27.553543 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): 4.432

产品相关信息

• 纯度: 95%