5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282924
• Molecular Formular: C6H5F3N2O2
• Molecular Mass: 194.1113096
• Monoisotopic Mass: 194.03031207
• SMILES: c1(c(c([nH]n1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(C)[nH]nc1C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O2/c1-2-3(5(12)13)4(11-10-2)6(7,8)9/h1H3,(H,10,11)(H,12,13)
• InChIKey: AHUBQVNLBWQHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-(trifluoromethyl)-2H-pyrazole-4-carboxylic acid
• Synonyms: 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11226745
• PubChem SID: 180668455
• PubChem CID: 33778281

CALCULATED PROPERTIES

• Acid pKa: 3.1258254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.94895303
• LogD (pH = 7.4): -2.0593266
• Log P: 1.3982729
• Molar Refractivity: 37.753 cm^3
• Polarizability: 12.934854 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.833

Product Information

• Purity: 95%