7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 38044
• Molecular Formular: C8H7F3N4
• Molecular Mass: 216.1631896
• Monoisotopic Mass: 216.0622809
• SMILES: n12c(c(cn1)C#N)NCCC2C(F)(F)F
• Canonical SMILES: N#Cc1cnn2c1NCCC2C(F)(F)F
• InChI: InChI=1S/C8H7F3N4/c9-8(10,11)6-1-2-13-7-5(3-12)4-14-15(6)7/h4,6,13H,1-2H2
• InChIKey: YTBDJQJHTBGQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 7-(Trifluoromethyl)-4,5,6,7-tetrahydropyrazolo-[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• MDL Number: MFCD04969260
• PubChem SID: 161001351
• PubChem CID: 19590143

CALCULATED PROPERTIES

• Polarizability: 16.259604 Å^3
• Polar Surface Area: 53.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7223379
• LogD (pH = 7.4): 0.72256637
• Log P: 0.7225693
• Molar Refractivity: 58.1468 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false