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

• ChemBase ID: 253713
• Molecular Formular: C8H10F3N3
• Molecular Mass: 205.1803096
• Monoisotopic Mass: 205.082682
• SMILES: n12c(cc(n2)C)NCCC1C(F)(F)F
• Canonical SMILES: Cc1nn2c(c1)NCCC2C(F)(F)F
• InChI: InChI=1S/C8H10F3N3/c1-5-4-7-12-3-2-6(8(9,10)11)14(7)13-5/h4,6,12H,2-3H2,1H3
• InChIKey: TXOWANFTXFFOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969259
• PubChem SID: 164309623
• PubChem CID: 16227985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97912407
• LogD (pH = 7.4): 0.9976025
• Log P: 0.99784327
• Molar Refractivity: 57.0167 cm^3
• Polarizability: 16.090612 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.825

Product Information

• Purity: 95%