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

• ChemBase ID: 121692
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c12n(nc(c1c1ccccc1)C)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)nc(c2c1ccccc1)C
• InChI: InChI=1S/C18H19N3O2/c1-11-15(9-10-16(22)23)13(3)21-18(19-11)17(12(2)20-21)14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H,22,23)
• InChIKey: MQIIGELLXBQOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216045
• PubChem CID: 3163256

CALCULATED PROPERTIES

• Acid pKa: 4.222877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5413226
• LogD (pH = 7.4): -0.17740859
• Log P: 2.8448167
• Molar Refractivity: 99.1511 cm^3
• Polarizability: 34.659912 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true