3-(3-chloro-4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 230676
• Molecular Formular: C17H13ClN2O2
• Molecular Mass: 312.75032
• Monoisotopic Mass: 312.06655535
• SMILES: n1n(cc(c1c1cc(c(cc1)OC)Cl)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(c(c1)Cl)OC)c1ccccc1
• InChI: InChI=1S/C17H13ClN2O2/c1-22-16-8-7-12(9-15(16)18)17-13(11-21)10-20(19-17)14-5-3-2-4-6-14/h2-11H,1H3
• InChIKey: GQUSSKTYONFZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(3-chloro-4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06254261
• PubChem SID: 164286586
• PubChem CID: 3771595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.251004
• LogD (pH = 7.4): 4.2510157
• Log P: 4.2510157
• Molar Refractivity: 87.0359 cm^3
• Polarizability: 34.662262 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.835

Product Information

• Purity: 95%