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

• ChemBase ID: 41811
• Molecular Formular: C11H3F6N5
• Molecular Mass: 319.1654392
• Monoisotopic Mass: 319.02926444
• SMILES: n12c(c(c(n2)CC#N)C#N)nc(cc1C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CCc1nn2c(c1C#N)nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H3F6N5/c12-10(13,14)7-3-8(11(15,16)17)22-9(20-7)5(4-19)6(21-22)1-2-18/h3H,1H2
• InChIKey: LHFMDQKRTYVJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 338786-45-1
• MDL Number: MFCD00141799
• PubChem SID: 162046574
• PubChem CID: 2773939

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.65211
• LogD (pH = 7.4): 2.6478977
• Log P: 2.6521647
• Molar Refractivity: 70.863 cm^3
• Polarizability: 20.841625 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.405105
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%