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

• ChemBase ID: 253942
• Molecular Formular: C9H6F3N3O2
• Molecular Mass: 245.1580496
• Monoisotopic Mass: 245.04121111
• SMILES: n12c(c(cnc1cc(n2)C)C(=O)O)C(F)(F)F
• Canonical SMILES: Cc1nn2c(c1)ncc(c2C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H6F3N3O2/c1-4-2-6-13-3-5(8(16)17)7(9(10,11)12)15(6)14-4/h2-3H,1H3,(H,16,17)
• InChIKey: BLVZYEUUUQGPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 691868-52-7
• MDL Number: MFCD03102467
• PubChem SID: 164309852
• PubChem CID: 2768067

CALCULATED PROPERTIES

• Acid pKa: 3.5520823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7229034
• LogD (pH = 7.4): -2.1263132
• Log P: 1.0634139
• Molar Refractivity: 61.4725 cm^3
• Polarizability: 18.0304 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%