ethyl 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-oxoacetate

• ChemBase ID: 248842
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C15H16N2O3/c1-4-20-15(19)14(18)13-10(2)16-17(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
• InChIKey: FZQMIIDKOUMCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
• Synonyms: ethyl (3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)(oxo)acetate

Database IDs

• MDL Number: MFCD06655580
• PubChem SID: 164304752
• PubChem CID: 4962146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6430979
• LogD (pH = 7.4): 2.6432707
• Log P: 2.6432729
• Molar Refractivity: 75.8763 cm^3
• Polarizability: 29.116238 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 3.097

Product Information

• Purity: 95%