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

• ChemBase ID: 800380
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: n1(nc(cc1C)C(=O)O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nn(c(c1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c1-7-5-10(11(18)19)16-17(7)9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,18,19)
• InChIKey: QMDOPJDETJJZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 126067-60-5

CALCULATED PROPERTIES

• Acid pKa: 3.168196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87159485
• LogD (pH = 7.4): -0.2711751
• Log P: 3.1799073
• Molar Refractivity: 62.4273 cm^3
• Polarizability: 22.715202 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%