[2-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl]methanol

• ChemBase ID: 254292
• Molecular Formular: C9H12F3N3O
• Molecular Mass: 235.2062896
• Monoisotopic Mass: 235.09324668
• SMILES: n12c(c(c(n1)C)CO)NCCC2C(F)(F)F
• Canonical SMILES: OCc1c(C)nn2c1NCCC2C(F)(F)F
• InChI: InChI=1S/C9H12F3N3O/c1-5-6(4-16)8-13-3-2-7(9(10,11)12)15(8)14-5/h7,13,16H,2-4H2,1H3
• InChIKey: WVXHHXKKFQKPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl]methanol
• IUPAC Traditional name: [2-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl]methanol
• Synonyms: [2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol

Database IDs

• MDL Number: MFCD09802128
• PubChem SID: 164310202
• PubChem CID: 42942774

CALCULATED PROPERTIES

• Acid pKa: 14.555823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2207486
• LogD (pH = 7.4): 0.23036943
• Log P: 0.23049352
• Molar Refractivity: 63.8326 cm^3
• Polarizability: 18.600826 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.08

Product Information

• Purity: 95%