2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-5,7-dione

• ChemBase ID: 242541
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: n12c(NC(=O)CC1=O)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)C(=O)CC(=O)N2
• InChI: InChI=1S/C7H7N3O2/c1-4-2-5-8-6(11)3-7(12)10(5)9-4/h2H,3H2,1H3,(H,8,11)
• InChIKey: PPOAIFZITAMTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-5,7-dione
• IUPAC Traditional name: 2-methyl-4H,6H-pyrazolo[1,5-a]pyrimidine-5,7-dione
• Synonyms: 2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-5,7-dione

Database IDs

• MDL Number: MFCD16621757
• PubChem SID: 164298451
• PubChem CID: 20731775

CALCULATED PROPERTIES

• Acid pKa: 5.117937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3609271
• LogD (pH = 7.4): -3.0618806
• Log P: -0.8288154
• Molar Refractivity: 41.4239 cm^3
• Polarizability: 15.059101 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.234

Product Information

• Purity: 95%