3-(4-methoxyphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 115084
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)OC)ncc(c2C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)nn2c1ncc(c2C)C(=O)O
• InChI: InChI=1S/C16H15N3O3/c1-9-14(11-4-6-12(22-3)7-5-11)15-17-8-13(16(20)21)10(2)19(15)18-9/h4-8H,1-3H3,(H,20,21)
• InChIKey: WCVFQWKZYXNVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09754808
• PubChem SID: 162101138
• PubChem CID: 16653170

CALCULATED PROPERTIES

• Acid pKa: 3.4858315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.108487524
• LogD (pH = 7.4): -1.2536491
• Log P: 1.9567535
• Molar Refractivity: 92.3704 cm^3
• Polarizability: 31.707901 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.326

Product Information

• Purity: 95+%