2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic acid

• ChemBase ID: 101441
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(nn(c(c1)c1c(C(=O)O)cccc1)C)C(F)(F)F
• Canonical SMILES: Cn1nc(cc1c1ccccc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c1-17-9(6-10(16-17)12(13,14)15)7-4-2-3-5-8(7)11(18)19/h2-6H,1H3,(H,18,19)
• InChIKey: ADEAPHCAMGDLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic acid
• IUPAC Traditional name: 2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
• Synonyms: 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic acid

Database IDs

• CAS Number: 910037-16-0
• MDL Number: MFCD09879926
• PubChem SID: 162088577
• PubChem CID: 24229655

CALCULATED PROPERTIES

• Acid pKa: 3.4801033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8787267
• LogD (pH = 7.4): -0.49164602
• Log P: 2.889614
• Molar Refractivity: 72.833 cm^3
• Polarizability: 23.314795 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%