ethyl 4-nitro-1H-pyrazole-5-carboxylate

• ChemBase编号: 287694
• 分子式: C6H7N3O4
• 平均质量: 185.13748
• 单一同位素质量: 185.04365572
• SMILES: O=C(c1c([N+](=O)[O-])cn[nH]1)OCC
• Canonical SMILES: [O-][N+](=O)c1cn[nH]c1C(=O)OCC
• InChI: InChI=1S/C6H7N3O4/c1-2-13-6(10)5-4(9(11)12)3-7-8-5/h3H,2H2,1H3,(H,7,8)
• InChIKey: GNGKEGKMDXAMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-nitro-1H-pyrazole-5-carboxylate; ethyl 4-nitro-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-nitro-2H-pyrazole-3-carboxylate; ethyl 4-nitro-1H-pyrazole-3-carboxylate
• 别名: Ethyl 4-nitro-1H-pyrazole-3-carboxylate; 4-NITRO-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 55864-87-4
• PubChem SID: 180673225
• PubChem CID: 338416

理论计算性质

• Acid pKa: 9.299229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7634808
• LogD (pH = 7.4): 0.758147
• Log P: 0.76354927
• 摩尔折射率: 42.4678 cm^3
• 极化性: 15.541465 Å^3
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%