1-[4-chloro-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 272144
• 分子式: C11H6ClF3N2O3
• 平均质量: 306.6251496
• 单一同位素质量: 306.0019044
• SMILES: n1(nc(c(c1)O)C(=O)O)c1c(C(F)(F)F)cc(cc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C11H6ClF3N2O3/c12-5-1-2-7(6(3-5)11(13,14)15)17-4-8(18)9(16-17)10(19)20/h1-4,18H,(H,19,20)
• InChIKey: BJEKZIZTGMIXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-hydroxypyrazole-3-carboxylic acid
• 别名: 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD13650992
• PubChem SID: 164328054
• PubChem CID: 43318313

理论计算性质

• Acid pKa: 2.8423803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3269119
• LogD (pH = 7.4): 0.43944666
• Log P: 3.9308255
• 摩尔折射率: 64.0633 cm^3
• 极化性: 23.687645 Å^3
• 极化表面积: 75.35 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

• 疏水性(logP): 4.186

产品相关信息

• 纯度: 95%