methyl 2-[1-(3-chlorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate

• ChemBase ID: 249359
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: n1(c(=O)cc([nH]1)CC(=O)OC)c1cc(Cl)ccc1
• Canonical SMILES: COC(=O)Cc1[nH]n(c(=O)c1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H11ClN2O3/c1-18-12(17)7-9-6-11(16)15(14-9)10-4-2-3-8(13)5-10/h2-6,14H,7H2,1H3
• InChIKey: AGUAVWOOIHFSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655735
• PubChem SID: 164305269
• PubChem CID: 4962311

CALCULATED PROPERTIES

• Acid pKa: 7.9669175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3836135
• LogD (pH = 7.4): 1.2877988
• Log P: 1.3850046
• Molar Refractivity: 77.7443 cm^3
• Polarizability: 25.450165 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.46

Product Information

• Purity: 95%