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

• ChemBase ID: 60856
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: n12c(=O)c(c([nH]c1ccn2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(C)[nH]c2n(c1=O)ncc2
• InChI: InChI=1S/C10H11N3O3/c1-6-7(2-3-9(14)15)10(16)13-8(12-6)4-5-11-13/h4-5,12H,2-3H2,1H3,(H,14,15)
• InChIKey: PBCAZFFYIIIBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13816214
• PubChem SID: 162026597
• PubChem CID: 43839784

CALCULATED PROPERTIES

• Acid pKa: 3.7421794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4859707
• LogD (pH = 7.4): -3.016078
• Log P: 0.2720853
• Molar Refractivity: 57.8705 cm^3
• Polarizability: 20.86243 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false