2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 307231
• 分子式: C6H8N2O3
• 平均质量: 156.13932
• 单一同位素质量: 156.05349213
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h2H2,1H3,(H,9,10)(H2,7,8,11)
• InChIKey: PHEYRMKCBVDPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: (3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
• 别名: (5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetic acid

登记号

• CAS号: 915919-78-7
• MDL号: MFCD04170350

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4677818
• LogD (pH = 7.4): -4.2455726
• Log P: -1.0848794
• 摩尔折射率: 48.0842 cm^3
• 极化性: 13.823588 Å^3
• 极化表面积: 78.43 Å^2