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

• ChemBase ID: 254526
• Molecular Formular: C9H12F3N3
• Molecular Mass: 219.2068896
• Monoisotopic Mass: 219.09833206
• SMILES: c12n(nc(c2)C)C(CC(N1)C(F)(F)F)C
• Canonical SMILES: CC1CC(Nc2n1nc(c2)C)C(F)(F)F
• InChI: InChI=1S/C9H12F3N3/c1-5-3-8-13-7(9(10,11)12)4-6(2)15(8)14-5/h3,6-7,13H,4H2,1-2H3
• InChIKey: ZFSVZZUTELKOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863293
• PubChem SID: 164310436
• PubChem CID: 17541236

CALCULATED PROPERTIES

• Acid pKa: 19.81712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3937012
• LogD (pH = 7.4): 1.4141513
• Log P: 1.4144183
• Molar Refractivity: 61.4355 cm^3
• Polarizability: 17.876251 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.344

Product Information

• Purity: 95%