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

• ChemBase ID: 9523
• Molecular Formular: C9H2F6N4
• Molecular Mass: 280.1293992
• Monoisotopic Mass: 280.0183654
• SMILES: c1c(nc2n(c1C(F)(F)F)ncc2C#N)C(F)(F)F
• Canonical SMILES: N#Cc1cnn2c1nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H2F6N4/c10-8(11,12)5-1-6(9(13,14)15)19-7(18-5)4(2-16)3-17-19/h1,3H
• InChIKey: WVNWOBVYCHLPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175276-40-1
• MDL Number: MFCD00084901
• PubChem SID: 160972830
• PubChem CID: 2736143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5706155
• LogD (pH = 7.4): 2.5706172
• Log P: 2.5706172
• Molar Refractivity: 60.9481 cm^3
• Polarizability: 17.372904 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%