methyl 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate

• ChemBase ID: 121462
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(=O)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C16H16N2O4/c1-10-15(13(19)9-14(20)16(21)22-3)11(2)18(17-10)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
• InChIKey: VBQJJAMJORGUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate

Database IDs

• PubChem SID: 162215815
• PubChem CID: 2772074

CALCULATED PROPERTIES

• Acid pKa: 8.765068
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5078206
• LogD (pH = 7.4): 2.4899824
• Log P: 2.508319
• Molar Refractivity: 81.0229 cm^3
• Polarizability: 31.051275 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true