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

• ChemBase ID: 253323
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(c(n(nc1)c1cc(C(F)(F)F)ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c1-7-10(11(18)19)6-16-17(7)9-4-2-3-8(5-9)12(13,14)15/h2-6H,1H3,(H,18,19)
• InChIKey: GZCWUDNWNYJPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040448
• PubChem SID: 164309233
• PubChem CID: 10635713

CALCULATED PROPERTIES

• Acid pKa: 3.2526605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5524098
• LogD (pH = 7.4): -0.64446616
• Log P: 2.7940571
• Molar Refractivity: 62.7993 cm^3
• Polarizability: 22.710283 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 3.377

Product Information

• Purity: 95%