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

• ChemBase ID: 115088
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c12n(nc(c1c1cc(c(cc1)OC)OC)C)c(c(cn2)C(=O)O)C
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)nn2c1ncc(c2C)C(=O)O
• InChI: InChI=1S/C17H17N3O4/c1-9-15(11-5-6-13(23-3)14(7-11)24-4)16-18-8-12(17(21)22)10(2)20(16)19-9/h5-8H,1-4H3,(H,21,22)
• InChIKey: MMBOCCPQHKXKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652855
• PubChem SID: 162100456
• PubChem CID: 45496384

CALCULATED PROPERTIES

• Acid pKa: 3.4857943
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.049159642
• LogD (pH = 7.4): -1.4113134
• Log P: 1.7992448
• Molar Refractivity: 98.8336 cm^3
• Polarizability: 34.23853 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.06874

Product Information

• Purity: 95+%