3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 264222
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: n1n(cc(c1c1ccc(OCC(C)C)cc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)OCC(C)C)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-15(2)14-24-19-10-8-16(9-11-19)20-17(13-23)12-22(21-20)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3
• InChIKey: PNPQDNACBKOYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD02705588
• PubChem SID: 164320132
• PubChem CID: 882345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8912616
• LogD (pH = 7.4): 4.891274
• Log P: 4.8912745
• Molar Refractivity: 95.9753 cm^3
• Polarizability: 38.362083 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 5.417

Product Information

• Purity: 95%