5-hydroxy-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 55930
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: n1(c(c(c(n1)C)C=O)O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1c(C)nn(c1O)c1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O2/c1-8-3-5-10(6-4-8)14-12(16)11(7-15)9(2)13-14/h3-7,16H,1-2H3
• InChIKey: UPOQMPSPZSJZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
• 别名: 5-Hydroxy-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD12197689
• PubChem SID: 162060693
• PubChem CID: 671054

理论计算性质

• Acid pKa: 5.532909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5747778
• LogD (pH = 7.4): 1.3615668
• Log P: 2.852084
• 摩尔折射率: 61.8706 cm^3
• 极化性: 23.432537 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false