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

• ChemBase ID: 253547
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: n12c(cc(n1)c1ccccc1)[nH]c(cc2=O)C
• Canonical SMILES: Cc1cc(=O)n2c([nH]1)cc(n2)c1ccccc1
• InChI: InChI=1S/C13H11N3O/c1-9-7-13(17)16-12(14-9)8-11(15-16)10-5-3-2-4-6-10/h2-8,14H,1H3
• InChIKey: KHETXCDANRAZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65774-92-7
• MDL Number: MFCD00106593
• PubChem SID: 164309457
• PubChem CID: 737203

CALCULATED PROPERTIES

• Acid pKa: 11.200214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3407054
• LogD (pH = 7.4): 2.3406496
• Log P: 2.340715
• Molar Refractivity: 67.4102 cm^3
• Polarizability: 25.683002 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.47

Product Information

• Purity: 95%