5-(chlorodifluoromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 282936
• 分子式: C12H9ClF2N2O2
• 平均质量: 286.6618664
• 单一同位素质量: 286.03206166
• SMILES: c1(n(nc(c1C(=O)O)C)c1ccccc1)C(F)(Cl)F
• Canonical SMILES: OC(=O)c1c(C)nn(c1C(Cl)(F)F)c1ccccc1
• InChI: InChI=1S/C12H9ClF2N2O2/c1-7-9(11(18)19)10(12(13,14)15)17(16-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,18,19)
• InChIKey: UQFUWUZYTOXPFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21602447
• PubChem SID: 180668467
• PubChem CID: 73994608

理论计算性质

• Acid pKa: 3.1131837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47426614
• LogD (pH = 7.4): -0.6100687
• Log P: 2.8525536
• 摩尔折射率: 66.9534 cm^3
• 极化性: 24.797792 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: 144 - 146°C
• 疏水性(logP): 2.967

产品相关信息

• 纯度: 95%