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

• ChemBase ID: 62141
• Molecular Formular: C9H9F3N2O3
• Molecular Mass: 250.1745696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-oxopropanoate
• IUPAC Traditional name: methyl 3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxopropanoate
• Synonyms: 3-(2-Methyl-5-trifluoromethyl-2H-pyrazol-3-yl)-3-oxo-propionic acid methyl ester

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 10.356453
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1805696
• LogD (pH = 7.4): 1.1800963
• Log P: 1.1805758
• Molar Refractivity: 61.9566 cm^3
• Polarizability: 18.653254 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false