methyl 4-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-2,4-dioxobutanoate

• ChemBase ID: 120983
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1(c(n(nc1C)C(C)C)C)C(=O)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C13H18N2O4/c1-7(2)15-9(4)12(8(3)14-15)10(16)6-11(17)13(18)19-5/h7H,6H2,1-5H3
• InChIKey: YLKDWDNUFHGGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate

Database IDs

• PubChem SID: 162215336
• PubChem CID: 60177483

CALCULATED PROPERTIES

• Acid pKa: 8.811609
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6229564
• LogD (pH = 7.4): 1.6072302
• Log P: 1.6237434
• Molar Refractivity: 80.732 cm^3
• Polarizability: 26.29048 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true