1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 253374
• Molecular Formular: C17H13FN2O
• Molecular Mass: 280.2963232
• Monoisotopic Mass: 280.10119127
• SMILES: n1n(cc(c1c1cc(ccc1)C)C=O)c1ccc(cc1)F
• Canonical SMILES: O=Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H13FN2O/c1-12-3-2-4-13(9-12)17-14(11-21)10-20(19-17)16-7-5-15(18)6-8-16/h2-11H,1H3
• InChIKey: NWOSAVBAMUPHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD09040477
• PubChem SID: 164309284
• PubChem CID: 16227791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4607544
• LogD (pH = 7.4): 4.4607654
• Log P: 4.460766
• Molar Refractivity: 81.0255 cm^3
• Polarizability: 31.682318 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.957

Product Information

• Purity: 95%