5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 38055
• Molecular Formular: C8H5F4N3
• Molecular Mass: 219.1390128
• Monoisotopic Mass: 219.04196006
• SMILES: c1(n2c(nc(c1)C(F)F)ccn2)C(F)F
• Canonical SMILES: FC(c1nc2ccnn2c(c1)C(F)F)F
• InChI: InChI=1S/C8H5F4N3/c9-7(10)4-3-5(8(11)12)15-6(14-4)1-2-13-15/h1-3,7-8H
• InChIKey: ULYLMIJDFWJOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine
• Synonyms: 5,7-Bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD03468422
• PubChem SID: 161001362
• PubChem CID: 4765680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.508083
• LogD (pH = 7.4): 1.5081056
• Log P: 1.5081059
• Molar Refractivity: 53.4654 cm^3
• Polarizability: 15.474703 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false