1-[(4-chlorophenyl)methyl]-5-hydroxy-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 266201
• 分子式: C12H11ClN2O2
• 平均质量: 250.68094
• 单一同位素质量: 250.05090528
• SMILES: n1(c(c(c(n1)C)C=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1c(C)nn(c1O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-8-11(7-16)12(17)15(14-8)6-9-2-4-10(13)5-3-9/h2-5,7,17H,6H2,1H3
• InChIKey: ZWAWGPNNQLJZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-hydroxy-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-hydroxy-3-methylpyrazole-4-carbaldehyde
• 别名: 1-[(4-chlorophenyl)methyl]-5-hydroxy-3-methyl-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD15209616
• PubChem SID: 164322111
• PubChem CID: 47002623

理论计算性质

• Acid pKa: 5.825197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8464575
• LogD (pH = 7.4): 1.7480843
• Log P: 3.0092218
• 摩尔折射率: 76.7885 cm^3
• 极化性: 24.66373 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 179 - 181°C
• 疏水性(logP): 3.107

产品相关信息

• 纯度: 95%