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

• ChemBase ID: 115095
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c12n(nc(c1c1cc(ccc1)C)C)c(c(cn2)C(=O)O)C
• Canonical SMILES: Cc1cccc(c1)c1c(C)nn2c1ncc(c2C)C(=O)O
• InChI: InChI=1S/C16H15N3O2/c1-9-5-4-6-12(7-9)14-10(2)18-19-11(3)13(16(20)21)8-17-15(14)19/h4-8H,1-3H3,(H,20,21)
• InChIKey: MHDSQGISJPUGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652861
• PubChem SID: 162099899
• PubChem CID: 45496391

CALCULATED PROPERTIES

• Acid pKa: 3.4858077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7796027
• LogD (pH = 7.4): -0.58254987
• Log P: 2.6279688
• Molar Refractivity: 90.9484 cm^3
• Polarizability: 30.955572 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.705

Product Information

• Purity: 95+%