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

• ChemBase ID: 259999
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: n12c([nH]c(cc1=O)C)ccn2
• Canonical SMILES: Cc1cc(=O)n2c([nH]1)ccn2
• InChI: InChI=1S/C7H7N3O/c1-5-4-7(11)10-6(9-5)2-3-8-10/h2-4,9H,1H3
• InChIKey: HZSTVWBHDTTXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29274-35-9
• MDL Number: MFCD00104730
• PubChem SID: 164315909
• PubChem CID: 10534815

CALCULATED PROPERTIES

• Acid pKa: 11.367489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3076366
• LogD (pH = 7.4): 0.30759478
• Log P: 0.30763924
• Molar Refractivity: 42.646 cm^3
• Polarizability: 14.749069 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.281

Product Information

• Purity: 95%