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

• ChemBase ID: 120982
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c12n([nH]c(=O)c1c1ccccc1)c(c(c(n2)C)CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCc1c(C)nc2n(c1C)[nH]c(=O)c2c1ccccc1
• InChI: InChI=1S/C18H19N3O3/c1-11-14(9-10-15(22)24-3)12(2)21-17(19-11)16(18(23)20-21)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,20,23)
• InChIKey: AMGUDHLITUYRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215335
• PubChem CID: 60178909

CALCULATED PROPERTIES

• Acid pKa: 8.481345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3778529
• LogD (pH = 7.4): 1.6111859
• Log P: 1.646734
• Molar Refractivity: 100.7181 cm^3
• Polarizability: 34.393852 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true