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

• ChemBase ID: 121691
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: n12c(c(c(n1)C)c1ccccc1)[nH]c(c(c2=O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)[nH]c2n(c1=O)nc(c2c1ccccc1)C
• InChI: InChI=1S/C17H17N3O3/c1-10-13(8-9-14(21)22)17(23)20-16(18-10)15(11(2)19-20)12-6-4-3-5-7-12/h3-7,18H,8-9H2,1-2H3,(H,21,22)
• InChIKey: YILLPNWQRYWGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216044
• PubChem CID: 3163255

CALCULATED PROPERTIES

• Acid pKa: 4.0405984
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5800229
• LogD (pH = 7.4): -1.0848565
• Log P: 2.0506809
• Molar Refractivity: 87.5982 cm^3
• Polarizability: 33.46617 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true