2,7-dimethyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 115086
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)C)ncc(c2C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1c(C)nn2c1ncc(c2C)C(=O)O
• InChI: InChI=1S/C16H15N3O2/c1-9-4-6-12(7-5-9)14-10(2)18-19-11(3)13(16(20)21)8-17-15(14)19/h4-8H,1-3H3,(H,20,21)
• InChIKey: XUYAXKSGSRJRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2,7-dimethyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 2,7-dimethyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16652854
• PubChem SID: 162101139
• PubChem CID: 45496383

CALCULATED PROPERTIES

• Acid pKa: 3.485823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77958846
• LogD (pH = 7.4): -0.582554
• Log P: 2.6278903
• Molar Refractivity: 90.9484 cm^3
• Polarizability: 30.95445 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.668

Product Information

• Purity: 95+%