4-[(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid

• ChemBase编号: 311377
• 分子式: C12H10ClN3O4
• 平均质量: 295.6785
• 单一同位素质量: 295.0359835
• SMILES: c1(c(c(n(n1)Cc1ccc(C(=O)O)cc1)C)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nn(c(c1Cl)C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H10ClN3O4/c1-7-10(13)11(16(19)20)14-15(7)6-8-2-4-9(5-3-8)12(17)18/h2-5H,6H2,1H3,(H,17,18)
• InChIKey: RPDSHNBIFOPINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid
• 别名: 4-[(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid

登记号

• CAS号: 491831-83-5
• MDL号: MFCD01114905

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7263372
• LogD (pH = 7.4): 0.034813456
• Log P: 3.1212096
• 摩尔折射率: 83.4187 cm^3
• 极化性: 26.576277 Å^3
• 极化表面积: 98.26 Å^2