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

• ChemBase ID: 50939
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CC
• Canonical SMILES: CCc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C9H11N3O/c1-3-7-5-9(13)12-8(10-7)4-6(2)11-12/h4-5,10H,3H2,1-2H3
• InChIKey: LGUPGJGZZOGIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-ethyl-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-Ethyl-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one

Database IDs

• MDL Number: MFCD07640114
• PubChem SID: 162055702
• PubChem CID: 17580770

CALCULATED PROPERTIES

• Acid pKa: 11.315709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9615242
• LogD (pH = 7.4): 0.9614817
• Log P: 0.9615318
• Molar Refractivity: 51.7615 cm^3
• Polarizability: 18.337301 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false