3-{5-methyl-2,7-dioxo-1H,2H,4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 124178
• Molecular Formular: C10H11N3O4
• Molecular Mass: 237.21204
• Monoisotopic Mass: 237.07495585
• SMILES: n12c([nH]c(c(c1=O)CCC(=O)O)C)cc(=O)[nH]2
• Canonical SMILES: OC(=O)CCc1c(C)[nH]c2n(c1=O)[nH]c(=O)c2
• InChI: InChI=1S/C10H11N3O4/c1-5-6(2-3-9(15)16)10(17)13-7(11-5)4-8(14)12-13/h4,11H,2-3H2,1H3,(H,12,14)(H,15,16)
• InChIKey: ZYOAGGOMPQTXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-methyl-2,7-dioxo-1H,2H,4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{5-methyl-2,7-dioxo-1H,4H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• Synonyms: 3-(5-methyl-2,7-dioxo-1,2,4,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid

Database IDs

• PubChem SID: 162218531
• PubChem CID: 49651984

CALCULATED PROPERTIES

• Acid pKa: 4.120258
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1006594
• LogD (pH = 7.4): -3.8381033
• Log P: -0.70564485
• Molar Refractivity: 67.7109 cm^3
• Polarizability: 21.455616 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true