ethyl 5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate

• ChemBase编号: 253478
• 分子式: C13H12F3N3O2
• 平均质量: 299.2484896
• 单一同位素质量: 299.0881613
• SMILES: c1(c(n(nc1)c1ncc(C(F)(F)F)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c1-3-21-12(20)10-7-18-19(8(10)2)11-5-4-9(6-17-11)13(14,15)16/h4-7H,3H2,1-2H3
• InChIKey: GGYXXNUZAKJRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylate
• 别名: ethyl 5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD09040535
• PubChem SID: 164309388
• PubChem CID: 16227847

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8735335
• LogD (pH = 7.4): 2.873544
• Log P: 2.8735442
• 摩尔折射率: 70.4736 cm^3
• 极化性: 25.145445 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 88 - 90°C
• 疏水性(logP): 3.221

产品相关信息

• 纯度: 95%