1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 30745
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: n1(nc(c(c1C)C=O)C)c1ccc(cc1)F
• Canonical SMILES: O=Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3
• InChIKey: AXOXHQSHPSKAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde; 1-(4-Fluoro-phenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 890626-54-7
• MDL Number: MFCD06655672
• PubChem SID: 160994052
• PubChem CID: 4962243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.244909
• LogD (pH = 7.4): 2.2451963
• Log P: 2.2452002
• Molar Refractivity: 60.9613 cm^3
• Polarizability: 22.488533 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Partition Coefficient: 2.131
• Hydrophobicity(logP): 2.898

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%