2-[(1E)-(1-phenyl-1H-pyrazol-4-yl)(2-phenylhydrazin-1-ylidene)methyl]phenol

• ChemBase ID: 233779
• Molecular Formular: C22H18N4O
• Molecular Mass: 354.40452
• Monoisotopic Mass: 354.14806122
• SMILES: c1(/C(=N\Nc2ccccc2)/c2c(O)cccc2)cn(nc1)c1ccccc1
• Canonical SMILES: Oc1ccccc1/C(=N/Nc1ccccc1)/c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H18N4O/c27-21-14-8-7-13-20(21)22(25-24-18-9-3-1-4-10-18)17-15-23-26(16-17)19-11-5-2-6-12-19/h1-16,24,27H/b25-22+
• InChIKey: RQZZULLFKBRHPR-YYDJUVGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-(1-phenyl-1H-pyrazol-4-yl)(2-phenylhydrazin-1-ylidene)methyl]phenol
• IUPAC Traditional name: 2-[(1E)-(2-phenylhydrazin-1-ylidene)(1-phenylpyrazol-4-yl)methyl]phenol
• Synonyms: (2-hydroxyphenyl)(1-phenyl-1H-pyrazol-4-yl)methanone phenylhydrazone

Database IDs

• CAS Number: 74990-94-6
• MDL Number: MFCD05263112
• PubChem SID: 164289689
• PubChem CID: 16226684

CALCULATED PROPERTIES

• Acid pKa: 8.598091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.286834
• LogD (pH = 7.4): 5.30075
• Log P: 5.3297167
• Molar Refractivity: 108.7138 cm^3
• Polarizability: 40.91332 Å^3
• Polar Surface Area: 62.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.58

Product Information

• Purity: 95%