1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 228942
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: n1n(cc(c1c1cnccc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C15H11N3O/c19-11-13-10-18(14-6-2-1-3-7-14)17-15(13)12-5-4-8-16-9-12/h1-11H
• InChIKey: FDZVXJJNBAJELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-phenyl-3-(pyridin-3-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-Phenyl-3-pyridin-3-yl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 36640-50-3
• MDL Number: MFCD01909775
• PubChem SID: 164284852
• PubChem CID: 877232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5709763
• LogD (pH = 7.4): 2.586764
• Log P: 2.5869699
• Molar Refractivity: 73.611 cm^3
• Polarizability: 29.415827 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.825

Product Information

• Purity: 95%