3-(6-methoxynaphthalen-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 264337
• Molecular Formular: C21H16N2O2
• Molecular Mass: 328.36394
• Monoisotopic Mass: 328.12117776
• SMILES: n1n(cc(c1c1cc2c(cc(cc2)OC)cc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc2c(c1)ccc(c2)OC)c1ccccc1
• InChI: InChI=1S/C21H16N2O2/c1-25-20-10-9-15-11-17(8-7-16(15)12-20)21-18(14-24)13-23(22-21)19-5-3-2-4-6-19/h2-14H,1H3
• InChIKey: XXLBQGOQLUOIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxynaphthalen-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(6-methoxynaphthalen-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD05987331
• PubChem SID: 164320247
• PubChem CID: 976921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.636437
• LogD (pH = 7.4): 4.636448
• Log P: 4.636448
• Molar Refractivity: 98.6813 cm^3
• Polarizability: 40.42639 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 5.128

Product Information

• Purity: 95%