3-(2,5-dimethylphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 115096
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12n(nc(c1c1c(ccc(c1)C)C)C)c(c(cn2)C(=O)O)C
• Canonical SMILES: Cc1ccc(c(c1)c1c(C)nn2c1ncc(c2C)C(=O)O)C
• InChI: InChI=1S/C17H17N3O2/c1-9-5-6-10(2)13(7-9)15-11(3)19-20-12(4)14(17(21)22)8-18-16(15)20/h5-8H,1-4H3,(H,21,22)
• InChIKey: NABBFKQFNAVHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 3-(2,5-dimethylphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 3-(2,5-dimethylphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16652862
• PubChem SID: 162099900
• PubChem CID: 45496392

CALCULATED PROPERTIES

• Acid pKa: 3.4857042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2929856
• LogD (pH = 7.4): -0.06914005
• Log P: 3.141545
• Molar Refractivity: 95.9896 cm^3
• Polarizability: 32.71986 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.001

Product Information

• Purity: 95+%