5,7-dimethyl-1H,2H,4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase ID: 269015
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: c12n([nH]c(=O)c1)C(CC(N2)C)C
• Canonical SMILES: CC1CC(C)Nc2n1[nH]c(=O)c2
• InChI: InChI=1S/C8H13N3O/c1-5-3-6(2)11-7(9-5)4-8(12)10-11/h4-6,9H,3H2,1-2H3,(H,10,12)
• InChIKey: NAKGVVXLLRPXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167125
• PubChem SID: 164324925
• PubChem CID: 50987778

CALCULATED PROPERTIES

• Acid pKa: 10.551591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78776544
• LogD (pH = 7.4): -0.22772734
• Log P: -0.21176949
• Molar Refractivity: 55.368 cm^3
• Polarizability: 17.269464 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%