methyl 2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate

• ChemBase ID: 249360
• Molecular Formular: C12H11FN2O3
• Molecular Mass: 250.2257432
• Monoisotopic Mass: 250.07537044
• SMILES: n1(c(=O)cc([nH]1)CC(=O)OC)c1ccc(cc1)F
• Canonical SMILES: COC(=O)Cc1[nH]n(c(=O)c1)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O3/c1-18-12(17)7-9-6-11(16)15(14-9)10-4-2-8(13)3-5-10/h2-6,14H,7H2,1H3
• InChIKey: FMABWDMGQGVHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(4-fluorophenyl)-5-oxo-2H-pyrazol-3-yl]acetate
• Synonyms: methyl [1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate

Database IDs

• MDL Number: MFCD06655736
• PubChem SID: 164305270
• PubChem CID: 4962312

CALCULATED PROPERTIES

• Acid pKa: 7.9812593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9223158
• LogD (pH = 7.4): 0.8292507
• Log P: 0.9236618
• Molar Refractivity: 73.1559 cm^3
• Polarizability: 23.27667 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): 0.89

Product Information

• Purity: 95%