1-[(3-fluorophenyl)methyl]-3-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 25922
• Molecular Formular: C17H13FN2O
• Molecular Mass: 280.2963232
• Monoisotopic Mass: 280.10119127
• SMILES: c1(c(nn(c1)Cc1cc(F)ccc1)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H13FN2O/c18-16-8-4-5-13(9-16)10-20-11-15(12-21)17(19-20)14-6-2-1-3-7-14/h1-9,11-12H,10H2
• InChIKey: SWVMEQAOLLNPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-3-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
• Synonyms: 1-(3-Fluorobenzyl)-3-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03422331
• PubChem SID: 160989229
• PubChem CID: 19619696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0138345
• LogD (pH = 7.4): 4.013859
• Log P: 4.013859
• Molar Refractivity: 91.1386 cm^3
• Polarizability: 30.991348 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false