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

• ChemBase ID: 34067
• Molecular Formular: C12H11FN2O3
• Molecular Mass: 250.2257432
• Monoisotopic Mass: 250.07537044
• SMILES: c1c(ccc(c1)n1c(cc(n1)CC(=O)OC)O)F
• Canonical SMILES: COC(=O)Cc1nn(c(c1)O)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/h2-6,16H,7H2,1H3
• InChIKey: SKBDAUNAQBARLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(4-fluorophenyl)-5-hydroxy-1H-pyrazol-3-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(4-fluorophenyl)-5-hydroxypyrazol-3-yl]acetate
• Synonyms: Methyl [1-(4-fluorophenyl)-5-hydroxy-1H-pyrazol-3-yl]acetate

Database IDs

• MDL Number: MFCD07657902
• PubChem SID: 160997374
• PubChem CID: 4962312

CALCULATED PROPERTIES

• Acid pKa: 6.5095797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1171014
• LogD (pH = 7.4): 1.2644736
• Log P: 2.1569846
• Molar Refractivity: 61.575 cm^3
• Polarizability: 24.022131 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false