1-(4-fluoro-2-methylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 235494
• 分子式: C11H9FN2O3
• 平均质量: 236.1991632
• 单一同位素质量: 236.05972038
• SMILES: n1n(cc(c1C(=O)O)O)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C11H9FN2O3/c1-6-4-7(12)2-3-8(6)14-5-9(15)10(13-14)11(16)17/h2-5,15H,1H3,(H,16,17)
• InChIKey: VWFCSOSUIHOLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-methylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxylic acid
• 别名: 1-(4-fluoro-2-methylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD11101753
• PubChem SID: 164291404
• PubChem CID: 43133838

理论计算性质

• Acid pKa: 2.8424017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5011603
• LogD (pH = 7.4): -0.38631827
• Log P: 3.1050556
• 摩尔折射率: 58.5424 cm^3
• 极化性: 21.877495 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 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): 3.111

产品相关信息

• 纯度: 95%