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

• ChemBase编号: 54658
• 分子式: C13H11N3O2
• 平均质量: 241.24534
• 单一同位素质量: 241.08512661
• SMILES: n1(nc(cc1C)C(=O)OC)c1c(C#N)cccc1
• Canonical SMILES: COC(=O)c1nn(c(c1)C)c1ccccc1C#N
• InChI: InChI=1S/C13H11N3O2/c1-9-7-11(13(17)18-2)15-16(9)12-6-4-3-5-10(12)8-14/h3-7H,1-2H3
• InChIKey: RPOXIVIAXSBXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-(2-cyanophenyl)-5-methylpyrazole-3-carboxylate
• 别名: Methyl 1-(2-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylate; 1-(2-Cyanophenyl-3-(methoxycarbonyl)-5-methyl-1H-pyrazole; 2-[3-(Methoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]benzonitrile; Methyl 1-(2-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylate 95+%

登记号

• MDL号: MFCD18651786
• PubChem SID: 162059421
• PubChem CID: 53396423

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3040488
• LogD (pH = 7.4): 2.304049
• Log P: 2.304049
• 摩尔折射率: 66.9443 cm^3
• 极化性: 25.438984 Å^3
• 极化表面积: 67.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%