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

• ChemBase ID: 252334
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(c(cnn1c1cc(ccc1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C12H9F3N2O2/c1-7-3-2-4-8(5-7)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-6H,1H3,(H,18,19)
• InChIKey: IFDRKBOTQQUOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444292
• PubChem SID: 164308244
• PubChem CID: 16227171

CALCULATED PROPERTIES

• Acid pKa: 3.2905395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8350324
• LogD (pH = 7.4): -0.40039945
• Log P: 3.0279183
• Molar Refractivity: 62.5683 cm^3
• Polarizability: 22.714153 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.0

Product Information

• Purity: 95%