2,5-dimethyl-3-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 113383
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: n12c(c(c(n1)C)c1ccccc1)[nH]c(cc2=O)C
• Canonical SMILES: Cc1nn2c(c1c1ccccc1)[nH]c(cc2=O)C
• InChI: InChI=1S/C14H13N3O/c1-9-8-12(18)17-14(15-9)13(10(2)16-17)11-6-4-3-5-7-11/h3-8,15H,1-2H3
• InChIKey: SZRSVAZVGPOQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2,5-dimethyl-3-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one

Database IDs

• MDL Number: MFCD02215190
• PubChem SID: 162098832
• PubChem CID: 879154

CALCULATED PROPERTIES

• Acid pKa: 11.28722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.086179
• LogD (pH = 7.4): 2.0861814
• Log P: 2.0862348
• Molar Refractivity: 72.3737 cm^3
• Polarizability: 27.447565 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.922

Product Information

• Purity: 95+%