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

• ChemBase编号: 800380
• 分子式: C12H9F3N2O2
• 平均质量: 270.2072696
• 单一同位素质量: 270.0616122
• SMILES: n1(nc(cc1C)C(=O)O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nn(c(c1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c1-7-5-10(11(18)19)16-17(7)9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,18,19)
• InChIKey: QMDOPJDETJJZEG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 126067-60-5

理论计算性质

• Acid pKa: 3.168196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87159485
• LogD (pH = 7.4): -0.2711751
• Log P: 3.1799073
• 摩尔折射率: 62.4273 cm^3
• 极化性: 22.715202 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

产品相关信息

• 纯度: 98%