5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 38002
• Molecular Formular: C14H8F3N3O2
• Molecular Mass: 307.2274296
• Monoisotopic Mass: 307.05686117
• SMILES: n12c(cc(nc1cc(n2)C(=O)O)c1ccccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H8F3N3O2/c15-14(16,17)11-6-9(8-4-2-1-3-5-8)18-12-7-10(13(21)22)19-20(11)12/h1-7H,(H,21,22)
• InChIKey: ATBJQBRIAPZDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 5-Phenyl-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00410324
• PubChem SID: 161001309
• PubChem CID: 655493

CALCULATED PROPERTIES

• Acid pKa: 3.1328123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1869677
• LogD (pH = 7.4): 0.070761986
• Log P: 3.527331
• Molar Refractivity: 81.2732 cm^3
• Polarizability: 26.81231 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false