3-(2-methylpropyl)-4-nitro-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 120831
• 分子式: C8H11N3O4
• 平均质量: 213.19064
• 单一同位素质量: 213.07495585
• SMILES: c1(c([nH]nc1CC(C)C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: CC(Cc1n[nH]c(c1[N+](=O)[O-])C(=O)O)C
• InChI: InChI=1S/C8H11N3O4/c1-4(2)3-5-7(11(14)15)6(8(12)13)10-9-5/h4H,3H2,1-2H3,(H,9,10)(H,12,13)
• InChIKey: GWHMCRICRIJFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-4-nitro-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-(2-methylpropyl)-4-nitro-2H-pyrazole-3-carboxylic acid
• 别名: 3-isobutyl-4-nitro-1H-pyrazole-5-carboxylic acid; 5-(2-Methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic Acid; 5-Isobutyl-4-nitro-1H-pyrazole-3-carboxylic Acid

登记号

• CAS号: 222729-55-7
• PubChem SID: 162215184
• PubChem CID: 10965851

理论计算性质

• Acid pKa: 3.7159884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42418912
• LogD (pH = 7.4): -1.9079283
• Log P: 1.3584918
• 摩尔折射率: 52.5718 cm^3
• 极化性: 18.84632 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I780625

An intermediate in the synthesis of Sildenafil citrate impurity (I780620).

参考文献

• Soderling, S., et al.: J. Biol. Chem., 273, 15553 (1998)