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

• ChemBase ID: 30950
• Molecular Formular: C11H9FN2O
• Molecular Mass: 204.2003632
• Monoisotopic Mass: 204.06989114
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)F)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C11H9FN2O/c1-14-6-9(7-15)11(13-14)8-2-4-10(12)5-3-8/h2-7H,1H3
• InChIKey: FDGWWNFZSAQDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-methylpyrazole-4-carbaldehyde
• Synonyms: 3-(4-fluorophenyl)-1-methyl-1H-pyrazole-4-carbaldehyde; 3-(4-Fluoro-phenyl)-1-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 689250-53-1
• MDL Number: MFCD11053200
• PubChem SID: 160994257
• PubChem CID: 28065299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2893548
• LogD (pH = 7.4): 2.2893856
• Log P: 2.2893858
• Molar Refractivity: 66.526 cm^3
• Polarizability: 21.3944 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false