3-{7-hydroxy-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 121292
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: n12c(c(c(n2)C)c2ccccc2)nc(c(c1O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1O)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/h3-7,23H,8-9H2,1-2H3,(H,21,22)
• InChIKey: QQKGOIYRGRHVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215645
• PubChem CID: 3163255

CALCULATED PROPERTIES

• Acid pKa: 3.9223683
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8385208
• LogD (pH = 7.4): -0.8587546
• Log P: 2.430981
• Molar Refractivity: 95.2356 cm^3
• Polarizability: 33.501778 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true