3-(3,4-dimethoxyphenyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 115075
• Molecular Formular: C16H15N3O5
• Molecular Mass: 329.3074
• Monoisotopic Mass: 329.1011706
• SMILES: n12c(c(c(n1)C)c1cc(c(cc1)OC)OC)[nH]cc(c2=O)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)nn2c1[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C16H15N3O5/c1-8-13(9-4-5-11(23-2)12(6-9)24-3)14-17-7-10(16(21)22)15(20)19(14)18-8/h4-7,17H,1-3H3,(H,21,22)
• InChIKey: SVIJFGWWXJEWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 3-(3,4-dimethoxyphenyl)-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16652844
• PubChem SID: 162101307
• PubChem CID: 45496373

CALCULATED PROPERTIES

• Acid pKa: 3.337543
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9911085
• LogD (pH = 7.4): -2.26187
• Log P: 1.1560626
• Molar Refractivity: 85.5553 cm^3
• Polarizability: 33.024685 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.38074

Product Information

• Purity: 95+%