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

• ChemBase ID: 254184
• Molecular Formular: C8H3F3N4
• Molecular Mass: 212.1314296
• Monoisotopic Mass: 212.03098078
• SMILES: n12c(C(F)(F)F)ccnc1c(cn2)C#N
• Canonical SMILES: N#Cc1cnn2c1nccc2C(F)(F)F
• InChI: InChI=1S/C8H3F3N4/c9-8(10,11)6-1-2-13-7-5(3-12)4-14-15(6)7/h1-2,4H
• InChIKey: GKIDVDCXJWMRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• MDL Number: MFCD04133858
• PubChem SID: 164310094
• PubChem CID: 7016924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3069161
• LogD (pH = 7.4): 1.3069184
• Log P: 1.3069184
• Molar Refractivity: 55.3464 cm^3
• Polarizability: 15.6380415 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%