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

• ChemBase ID: 37985
• Molecular Formular: C14H7ClF3N3O2
• Molecular Mass: 341.6724896
• Monoisotopic Mass: 341.01788882
• SMILES: c12n(c(cc(n2)c2ccccc2)C(F)(F)F)nc(c1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1Cl)nc(cc2C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H7ClF3N3O2/c15-10-11(13(22)23)20-21-9(14(16,17)18)6-8(19-12(10)21)7-4-2-1-3-5-7/h1-6H,(H,22,23)
• InChIKey: TXCVDMINOJYADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 3-Chloro-5-phenyl-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00301491
• PubChem SID: 161001292
• PubChem CID: 796160

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.9969761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6659988
• LogD (pH = 7.4): 0.6564202
• Log P: 4.131376
• Molar Refractivity: 86.078 cm^3
• Polarizability: 28.84473 Å^3
• Polar Surface Area: 67.49 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false