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

• ChemBase编号: 280061
• 分子式: C11H7F3N2O3
• 平均质量: 272.1800896
• 单一同位素质量: 272.04087675
• SMILES: c1(c(nn(c1)c1cc(C(F)(F)F)ccc1)O)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)16-5-8(10(18)19)9(17)15-16/h1-5H,(H,15,17)(H,18,19)
• InChIKey: YBZAUTWRLOXUST-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11858137
• PubChem SID: 180665592
• PubChem CID: 39869162

理论计算性质

• Acid pKa: 3.0869076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1494819
• LogD (pH = 7.4): -0.08406926
• Log P: 3.535388
• 摩尔折射率: 59.944 cm^3
• 极化性: 21.688612 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%