3-{5,7-dimethyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 123227
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c12n(c(c(c(n1)C)CCC(=O)O)C)[nH]c(=O)c2
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C11H13N3O3/c1-6-8(3-4-11(16)17)7(2)14-9(12-6)5-10(15)13-14/h5H,3-4H2,1-2H3,(H,13,15)(H,16,17)
• InChIKey: SBGWVFWDRJOBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• Synonyms: 3-(5,7-dimethyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid

Database IDs

• PubChem SID: 162217580
• PubChem CID: 38999989

CALCULATED PROPERTIES

• Acid pKa: 4.051972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8133625
• LogD (pH = 7.4): -3.1377509
• Log P: -1.728311
• Molar Refractivity: 71.4969 cm^3
• Polarizability: 22.71824 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true