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

• ChemBase ID: 122663
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: n12c(c(c(n1)CC)c1ccccc1)[nH]c(c(c2=O)CCC(=O)O)C
• Canonical SMILES: CCc1nn2c(c1c1ccccc1)[nH]c(c(c2=O)CCC(=O)O)C
• InChI: InChI=1S/C18H19N3O3/c1-3-14-16(12-7-5-4-6-8-12)17-19-11(2)13(9-10-15(22)23)18(24)21(17)20-14/h4-8,19H,3,9-10H2,1-2H3,(H,22,23)
• InChIKey: YKKIPTYJEFKDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217016
• PubChem CID: 17571619

CALCULATED PROPERTIES

• Acid pKa: 3.9475641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1912493
• LogD (pH = 7.4): -0.43737426
• Log P: 2.7512167
• Molar Refractivity: 92.2251 cm^3
• Polarizability: 35.306652 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true