5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 24791
• Molecular Formular: C14H7BrF3N3O2
• Molecular Mass: 386.1234896
• Monoisotopic Mass: 384.96737314
• SMILES: c12n(c(cc(n2)c2ccc(cc2)Br)C(F)(F)F)ncc1C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1ccc(cc1)Br
• InChI: InChI=1S/C14H7BrF3N3O2/c15-8-3-1-7(2-4-8)10-5-11(14(16,17)18)21-12(20-10)9(6-19-21)13(22)23/h1-6H,(H,22,23)
• InChIKey: XUCGQIJNYLFDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 5-(4-Bromophenyl)-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01451878
• PubChem SID: 160988098
• PubChem CID: 1111209

CALCULATED PROPERTIES

• Acid pKa: 3.4634335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8822532
• LogD (pH = 7.4): 0.523904
• Log P: 3.9102335
• Molar Refractivity: 89.268 cm^3
• Polarizability: 29.852169 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