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

• ChemBase ID: 40559
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1(c(n(nc1c1ccccc1)C)Oc1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1c(Oc2ccc(cc2)C)n(nc1c1ccccc1)C
• InChI: InChI=1S/C18H16N2O2/c1-13-8-10-15(11-9-13)22-18-16(12-21)17(19-20(18)2)14-6-4-3-5-7-14/h3-12H,1-2H3
• InChIKey: NMTGQTGBOYBAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(4-methylphenoxy)-3-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-methyl-5-(4-methylphenoxy)-3-phenylpyrazole-4-carbaldehyde
• Synonyms: 1-Methyl-5-(4-methylphenoxy)-3-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03001208
• PubChem SID: 162045322
• PubChem CID: 2763544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2496567
• LogD (pH = 7.4): 4.2496834
• Log P: 4.2496834
• Molar Refractivity: 96.8449 cm^3
• Polarizability: 33.871674 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%