1-methyl-3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 282938
• 分子式: C7H4F6N2O2
• 平均质量: 262.1092792
• 单一同位素质量: 262.0176967
• SMILES: c1(c(nn(c1C(F)(F)F)C)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(nn(c1C(F)(F)F)C)C(F)(F)F
• InChI: InChI=1S/C7H4F6N2O2/c1-15-4(7(11,12)13)2(5(16)17)3(14-15)6(8,9)10/h1H3,(H,16,17)
• InChIKey: OTZATTFWXMXETB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21602448
• PubChem SID: 180668469
• PubChem CID: 73994609

理论计算性质

• Acid pKa: 3.1714752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1838394
• LogD (pH = 7.4): -1.3300955
• Log P: 2.120237
• 摩尔折射率: 53.6705 cm^3
• 极化性: 14.791604 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: 127 - 129°C
• 疏水性(logP): 0.473

产品相关信息

• 纯度: 95%