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

• ChemBase ID: 8238
• Molecular Formular: C14H9F3N4O
• Molecular Mass: 306.2426696
• Monoisotopic Mass: 306.07284559
• SMILES: c1ccc(cc1c1n2c(ncc1)c(cn2)C(=O)N)C(F)(F)F
• Canonical SMILES: NC(=O)c1cnn2c1nccc2c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3N4O/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/h1-7H,(H2,18,22)
• InChIKey: NISNJNISVXZUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 115930-92-2
• MDL Number: MFCD00276606
• PubChem SID: 160971545
• PubChem CID: 2777692

CALCULATED PROPERTIES

• Acid pKa: 12.323041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9486847
• LogD (pH = 7.4): 1.9486924
• Log P: 1.9486879
• Molar Refractivity: 83.8394 cm^3
• Polarizability: 27.26022 Å^3
• Polar Surface Area: 73.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false