methyl 2-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)acetate

• ChemBase ID: 249257
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(c(=O)cc([nH]1)CC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)Cc1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-17-12(16)8-9-7-11(15)14(13-9)10-5-3-2-4-6-10/h2-7,13H,8H2,1H3
• InChIKey: JZDMZJKOTLJYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)acetate
• IUPAC Traditional name: methyl 2-(5-oxo-1-phenyl-2H-pyrazol-3-yl)acetate
• Synonyms: methyl (5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)acetate

Database IDs

• CAS Number: 105041-27-8
• MDL Number: MFCD03488906
• PubChem SID: 164305167
• PubChem CID: 715399

CALCULATED PROPERTIES

• Acid pKa: 7.9751596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77959484
• LogD (pH = 7.4): 0.6853689
• Log P: 0.7809599
• Molar Refractivity: 72.9395 cm^3
• Polarizability: 23.528254 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%