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

• ChemBase编号: 253458
• 分子式: C12H9F3N2O3
• 平均质量: 286.2066696
• 单一同位素质量: 286.05652682
• SMILES: n1c(c(cn1c1cc(C(F)(F)F)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cn(nc1C(=O)O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c1-20-9-6-17(16-10(9)11(18)19)8-4-2-3-7(5-8)12(13,14)15/h2-6H,1H3,(H,18,19)
• InChIKey: QLQJQGAAFKMHKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09040521
• PubChem SID: 164309368
• PubChem CID: 16227833

理论计算性质

• Acid pKa: 3.815251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1351993
• LogD (pH = 7.4): -0.43264157
• Log P: 2.8226748
• 摩尔折射率: 63.7408 cm^3
• 极化性: 23.552307 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 149 - 151°C
• 疏水性(logP): 2.984

产品相关信息

• 纯度: 95%