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

• ChemBase编号: 311376
• 分子式: C12H11N3O4
• 平均质量: 261.23344
• 单一同位素质量: 261.07495585
• SMILES: c1(nn(c(c1)C)Cc1cc(C(=O)O)ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nn(c(c1)C)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H11N3O4/c1-8-5-11(15(18)19)13-14(8)7-9-3-2-4-10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: IDBOQHVHOATSKD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 491831-82-4
• MDL号: MFCD00849832

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0371746
• LogD (pH = 7.4): -0.6240075
• Log P: 2.517165
• 摩尔折射率: 78.6139 cm^3
• 极化性: 24.569042 Å^3
• 极化表面积: 98.26 Å^2