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

• ChemBase ID: 9522
• Molecular Formular: C10H4F6N4S
• Molecular Mass: 326.2209792
• Monoisotopic Mass: 326.00608647
• SMILES: c1c(nc2n(c1C(F)(F)F)nc(c2C#N)SC)C(F)(F)F
• Canonical SMILES: N#Cc1c(SC)nn2c1nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4F6N4S/c1-21-8-4(3-17)7-18-5(9(11,12)13)2-6(10(14,15)16)20(7)19-8/h2H,1H3
• InChIKey: VCKIBRTVNGRWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 174842-48-9
• MDL Number: MFCD00174391
• PubChem SID: 160972829
• PubChem CID: 2736142

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7932913
• LogD (pH = 7.4): 3.7932918
• Log P: 3.7932918
• Molar Refractivity: 74.0205 cm^3
• Polarizability: 22.087519 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false