methyl 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate

• ChemBase编号: 120764
• 分子式: C11H9ClN2O2
• 平均质量: 236.65436
• 单一同位素质量: 236.03525522
• SMILES: c1(cc(n[nH]1)c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C11H9ClN2O2/c1-16-11(15)10-6-9(13-14-10)7-4-2-3-5-8(7)12/h2-6H,1H3,(H,13,14)
• InChIKey: WYXZSFZLTLCERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate; methyl 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 5-(2-chlorophenyl)-2H-pyrazole-3-carboxylate; methyl 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate; methyl 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD12424126
• PubChem SID: 162215117
• PubChem CID: 43428295

理论计算性质

• Acid pKa: 9.114157
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.637925
• LogD (pH = 7.4): 2.6299257
• Log P: 2.6380281
• 摩尔折射率: 61.2172 cm^3
• 极化性: 24.391438 Å^3
• 极化表面积: 54.98 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

• 疏水性(logP): 3.195

产品相关信息

• 纯度: 95%