2-(methylsulfanyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 9521
• Molecular Formular: C10H6F6N4OS
• Molecular Mass: 344.2362592
• Monoisotopic Mass: 344.01665115
• SMILES: c1c(nc2n(c1C(F)(F)F)nc(c2C(=O)N)SC)C(F)(F)F
• Canonical SMILES: CSc1nn2c(c1C(=O)N)nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6N4OS/c1-22-8-5(6(17)21)7-18-3(9(11,12)13)2-4(10(14,15)16)20(7)19-8/h2H,1H3,(H2,17,21)
• InChIKey: LQPGMZRJIRKDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 2-(methylsulfanyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 5,7-Bis(trifluoromethyl)-2-(methylthio)pyrazolo-[1,5-a]pyrimidine-3-carboxamide; 5,7-Bis(trifluoromethyl)-2-(methylthio)pyrazolo[1,5-a]pyrimidine-3-carboxamide 97%

Database IDs

• CAS Number: 175203-36-8
• MDL Number: MFCD00174394
• PubChem SID: 160972828
• PubChem CID: 2736163

CALCULATED PROPERTIES

• Acid pKa: 11.671555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7878356
• LogD (pH = 7.4): 2.7878568
• Log P: 2.787836
• Molar Refractivity: 77.3773 cm^3
• Polarizability: 23.217115 Å^3
• Polar Surface Area: 73.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false