methyl 3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-oxopropanoate

• ChemBase编号: 62141
• 分子式: C9H9F3N2O3
• 平均质量: 250.1745696
• 单一同位素质量: 250.05652682
• SMILES: c1(nn(c(c1)C(=O)CC(=O)OC)C)C(F)(F)F
• Canonical SMILES: COC(=O)CC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c1-14-5(6(15)4-8(16)17-2)3-7(13-14)9(10,11)12/h3H,4H2,1-2H3
• InChIKey: UOLRTZSSBYHGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-oxopropanoate
• IUPAC传统名: methyl 3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxopropanoate
• 别名: 3-(2-Methyl-5-trifluoromethyl-2H-pyrazol-3-yl)-3-oxo-propionic acid methyl ester

登记号

• MDL号: MFCD15143185
• PubChem SID: 162027880
• PubChem CID: 46949973

理论计算性质

• Acid pKa: 10.356453
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1805696
• LogD (pH = 7.4): 1.1800963
• Log P: 1.1805758
• 摩尔折射率: 61.9566 cm^3
• 极化性: 18.653254 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5
• 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