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

• ChemBase ID: 233773
• Molecular Formular: C22H17FN4O
• Molecular Mass: 372.3949832
• Monoisotopic Mass: 372.1386394
• SMILES: c1(/C(=N\Nc2ccccc2)/c2c(ccc(c2)F)O)cn(nc1)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)/C(=N/Nc1ccccc1)/c1cnn(c1)c1ccccc1)O
• InChI: InChI=1S/C22H17FN4O/c23-17-11-12-21(28)20(13-17)22(26-25-18-7-3-1-4-8-18)16-14-24-27(15-16)19-9-5-2-6-10-19/h1-15,25,28H/b26-22+
• InChIKey: JKVURSMDYJFJJK-XTCLZLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-[(1E)-(1-phenyl-1H-pyrazol-4-yl)(2-phenylhydrazin-1-ylidene)methyl]phenol
• IUPAC Traditional name: 4-fluoro-2-[(1E)-(2-phenylhydrazin-1-ylidene)(1-phenylpyrazol-4-yl)methyl]phenol
• Synonyms: (5-fluoro-2-hydroxyphenyl)(1-phenyl-1H-pyrazol-4-yl)methanone phenylhydrazone

Database IDs

• MDL Number: MFCD05262947
• PubChem SID: 164289683
• PubChem CID: 16226683

CALCULATED PROPERTIES

• Acid pKa: 8.337638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.458818
• LogD (pH = 7.4): 5.424522
• Log P: 5.472419
• Molar Refractivity: 108.9302 cm^3
• Polarizability: 40.52535 Å^3
• Polar Surface Area: 62.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.02

Product Information

• Purity: 95%