4-[(E)-2-{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-phenyl-1H-pyrazol-5-yl}ethenyl]phenol

• ChemBase ID: 63996
• Molecular Formular: C25H20N2O2
• Molecular Mass: 380.4385
• Monoisotopic Mass: 380.15247789
• SMILES: C(=C\c1nn(c2ccccc2)c(/C=C/c2ccc(cc2)O)c1)/c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)/C=C/c1cc(n(n1)c1ccccc1)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C25H20N2O2/c28-24-14-8-19(9-15-24)6-12-21-18-23(13-7-20-10-16-25(29)17-11-20)27(26-21)22-4-2-1-3-5-22/h1-18,28-29H/b12-6+,13-7+
• InChIKey: SSPFBXNNMNFCFL-PWHKKFIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-phenyl-1H-pyrazol-5-yl}ethenyl]phenol
• IUPAC Traditional name: 4-[(E)-2-{5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-phenylpyrazol-3-yl}ethenyl]phenol
• Synonyms: 4,4'-(1E,1'E)-2,2'-(1-Phenyl-1H-pyrazole-3,5-diyl)bis(ethene-2,1-diyl)diphenol

Database IDs

• CAS Number: 828911-79-1
• MDL Number: MFCD18433540
• PubChem SID: 162029735
• PubChem CID: 11188172

CALCULATED PROPERTIES

• Acid pKa: 9.168667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.2851033
• LogD (pH = 7.4): 6.277953
• Log P: 6.285278
• Molar Refractivity: 118.7215 cm^3
• Polarizability: 45.053444 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%