5-(4-fluorophenyl)-2-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 264849
• Molecular Formular: C12H13FN2O
• Molecular Mass: 220.2428232
• Monoisotopic Mass: 220.10119127
• SMILES: n1([nH]c(cc1=O)c1ccc(cc1)F)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]n(c(=O)c1)C(C)C
• InChI: InChI=1S/C12H13FN2O/c1-8(2)15-12(16)7-11(14-15)9-3-5-10(13)6-4-9/h3-8,14H,1-2H3
• InChIKey: GUSKZFQFXKDSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-isopropyl-1H-pyrazol-3-one
• Synonyms: 5-(4-fluorophenyl)-2-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one

Database IDs

• MDL Number: MFCD14705650
• PubChem SID: 164320759
• PubChem CID: 47002301

CALCULATED PROPERTIES

• Acid pKa: 7.3351946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.624913
• LogD (pH = 7.4): 1.3252658
• Log P: 1.630836
• Molar Refractivity: 71.6052 cm^3
• Polarizability: 22.489672 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%