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

• ChemBase ID: 241821
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: n12c(NC(=O)C(C1=O)C)cc(n2)C
• Canonical SMILES: O=C1Nc2cc(nn2C(=O)C1C)C
• InChI: InChI=1S/C8H9N3O2/c1-4-3-6-9-7(12)5(2)8(13)11(6)10-4/h3,5H,1-2H3,(H,9,12)
• InChIKey: UABMKFNHZHACRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565936
• PubChem SID: 164297731
• PubChem CID: 71756888

CALCULATED PROPERTIES

• Acid pKa: 6.034203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39617792
• LogD (pH = 7.4): -1.5963112
• Log P: -0.2858291
• Molar Refractivity: 45.9984 cm^3
• Polarizability: 16.87795 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290°C
• Hydrophobicity(logP): 0.285

Product Information

• Purity: 95%