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

• ChemBase编号: 253323
• 分子式: C12H9F3N2O2
• 平均质量: 270.2072696
• 单一同位素质量: 270.0616122
• SMILES: c1(c(n(nc1)c1cc(C(F)(F)F)ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c1-7-10(11(18)19)6-16-17(7)9-4-2-3-8(5-9)12(13,14)15/h2-6H,1H3,(H,18,19)
• InChIKey: GZCWUDNWNYJPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
• 别名: 5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD09040448
• PubChem SID: 164309233
• PubChem CID: 10635713

理论计算性质

• Acid pKa: 3.2526605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5524098
• LogD (pH = 7.4): -0.64446616
• Log P: 2.7940571
• 摩尔折射率: 62.7993 cm^3
• 极化性: 22.710283 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: 122 - 124°C
• 疏水性(logP): 3.377

产品相关信息

• 纯度: 95%