3-methyl-5-phenoxy-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 228995
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(n(nc(c1C=O)C)c1ccccc1)Oc1ccccc1
• Canonical SMILES: O=Cc1c(C)nn(c1Oc1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-13-16(12-20)17(21-15-10-6-3-7-11-15)19(18-13)14-8-4-2-5-9-14/h2-12H,1H3
• InChIKey: PPEYODGHGWCLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenoxy-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-methyl-5-phenoxy-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-methyl-5-phenoxy-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 30241-46-4
• MDL Number: MFCD02711484
• PubChem SID: 164284905
• PubChem CID: 2329092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.492443
• LogD (pH = 7.4): 3.4925141
• Log P: 3.492515
• Molar Refractivity: 81.0893 cm^3
• Polarizability: 31.406456 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 4.56

Product Information

• Purity: 95%