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

• ChemBase编号: 284115
• 分子式: C11H7F3N2O3
• 平均质量: 272.1800896
• 单一同位素质量: 272.04087675
• SMILES: n1c(c(cn1c1ccc(C(F)(F)F)cc1)O)C(=O)O
• Canonical SMILES: OC(=O)c1nn(cc1O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O3/c12-11(13,14)6-1-3-7(4-2-6)16-5-8(17)9(15-16)10(18)19/h1-5,17H,(H,18,19)
• InChIKey: XKOWWTXRZUIWJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12652232
• PubChem SID: 180669646
• PubChem CID: 43153959

理论计算性质

• Acid pKa: 2.8424227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7229036
• LogD (pH = 7.4): -0.16458853
• Log P: 3.3267808
• 摩尔折射率: 59.2585 cm^3
• 极化性: 21.694149 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): 3.469

产品相关信息

• 纯度: 95%