5-(4-fluorophenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 229017
• Molecular Formular: C17H13FN2O2
• Molecular Mass: 296.2957232
• Monoisotopic Mass: 296.09610589
• SMILES: c1(n(nc(c1C=O)C)c1ccccc1)Oc1ccc(F)cc1
• Canonical SMILES: O=Cc1c(C)nn(c1Oc1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C17H13FN2O2/c1-12-16(11-21)17(22-15-9-7-13(18)8-10-15)20(19-12)14-5-3-2-4-6-14/h2-11H,1H3
• InChIKey: XNKFNEYDDWWPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 5-(4-Fluoro-phenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03950729
• PubChem SID: 164284927
• PubChem CID: 2396316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.635145
• LogD (pH = 7.4): 3.635216
• Log P: 3.635217
• Molar Refractivity: 81.3057 cm^3
• Polarizability: 31.047886 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 4.703

Product Information

• Purity: 95%