ethyl 3-formamido-1H-pyrazole-4-carboxylate

• ChemBase编号: 169368
• 分子式: C7H9N3O3
• 平均质量: 183.16466
• 单一同位素质量: 183.06439116
• SMILES: c1(c(c[nH]n1)C(=O)OCC)NC=O
• Canonical SMILES: CCOC(=O)c1c[nH]nc1NC=O
• InChI: InChI=1S/C7H9N3O3/c1-2-13-7(12)5-3-9-10-6(5)8-4-11/h3-4H,2H2,1H3,(H2,8,9,10,11)
• InChIKey: VAEIHNPPOAVFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-formamido-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 3-formamido-1H-pyrazole-4-carboxylate
• 别名: 3-Formamidopyrazole-4-carboxylic Acid Ethyl Ester; Ethyl 3-(Formylamino)-1H-pyrazole-4-carboxylate; Allopurinol Impurity E; 3-(Formylamino)-1H-pyrazole-4-carboxylic Acid Ethyl Ester

登记号

• PubChem SID: 162263500
• PubChem CID: 13926581

理论计算性质

• Acid pKa: 8.98032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0710396
• LogD (pH = 7.4): 1.0600027
• Log P: 1.0711839
• 摩尔折射率: 47.2053 cm^3
• 极化性: 16.590286 Å^3
• 极化表面积: 84.08 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 - F696760

An impurity of Allopurinol (A547300).