3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 237269
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: c1(c(nn(c1)CC(F)(F)F)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1C)CC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2/c1-4-5(6(13)14)2-12(11-4)3-7(8,9)10/h2H,3H2,1H3,(H,13,14)
• InChIKey: CHTJYARIOYPNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
• Synonyms: 3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07357370
• PubChem SID: 164293179
• PubChem CID: 14329434

CALCULATED PROPERTIES

• Acid pKa: 3.2844567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1289529
• LogD (pH = 7.4): -2.299611
• Log P: 0.8904581
• Molar Refractivity: 52.2592 cm^3
• Polarizability: 14.621019 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.523

Product Information

• Purity: 95%