7-[3-(trifluoromethyl)phenyl]-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 9575
• Molecular Formular: C14H11F3N4O
• Molecular Mass: 308.2585496
• Monoisotopic Mass: 308.08849565
• SMILES: C1C=C(n2c(N1)c(cn2)C(=O)N)c1cccc(c1)C(F)(F)F
• Canonical SMILES: NC(=O)c1cnn2c1NCC=C2c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N4O/c15-14(16,17)9-3-1-2-8(6-9)11-4-5-19-13-10(12(18)22)7-20-21(11)13/h1-4,6-7,19H,5H2,(H2,18,22)
• InChIKey: KZFGNDBDCDFDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(trifluoromethyl)phenyl]-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 7-[3-(trifluoromethyl)phenyl]-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 4,5-Dihydro-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide 97%; 4,5-Dihydro-7-[3-(trifluoromethyl)phenyl]-pyrazolo-[1,5-a]pyrimidine-3-carboxamide

Database IDs

• CAS Number: 115931-11-8
• MDL Number: MFCD00276603
• PubChem SID: 160972882
• PubChem CID: 5702863

CALCULATED PROPERTIES

• Acid pKa: 13.209065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9106419
• LogD (pH = 7.4): 1.9107825
• Log P: 1.9107836
• Molar Refractivity: 88.0228 cm^3
• Polarizability: 26.52132 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false