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

• ChemBase ID: 247140
• Molecular Formular: C8H10F3N3
• Molecular Mass: 205.1803096
• Monoisotopic Mass: 205.082682
• SMILES: n12c(cc(n1)C)NCC(C(F)(F)F)C2
• Canonical SMILES: FC(C1CNc2n(C1)nc(c2)C)(F)F
• InChI: InChI=1S/C8H10F3N3/c1-5-2-7-12-3-6(8(9,10)11)4-14(7)13-5/h2,6,12H,3-4H2,1H3
• InChIKey: YUQAVILCPARHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 2-methyl-6-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
• Synonyms: 2-methyl-6-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD09804425
• PubChem SID: 164303050
• PubChem CID: 18071381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77486
• LogD (pH = 7.4): 0.7986507
• Log P: 0.7989626
• Molar Refractivity: 57.0385 cm^3
• Polarizability: 16.09064 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.04

Product Information

• Purity: 95%