(4E)-4-[2-(2-ethoxyphenyl)hydrazin-1-ylidene]-3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 312985
• Molecular Formular: C21H19N5O2S
• Molecular Mass: 405.47286
• Monoisotopic Mass: 405.12594587
• SMILES: c1ccc(c(c1)OCC)N/N=C/1\C(=NN(C1=O)c1scc(n1)c1ccccc1)C
• Canonical SMILES: CCOc1ccccc1N/N=C/1\C(=NN(C1=O)c1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,23H,3H2,1-2H3/b24-19+
• InChIKey: KOCVKGYKBLJEPK-LYBHJNIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[2-(2-ethoxyphenyl)hydrazin-1-ylidene]-3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: (4E)-4-[2-(2-ethoxyphenyl)hydrazin-1-ylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
• Synonyms: BAX Activator Molecule 7; BAM7

Database IDs

• CAS Number: 331244-89-4

CALCULATED PROPERTIES

• Acid pKa: 10.226306
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.5733953
• LogD (pH = 7.4): 5.5727696
• Log P: 5.5734057
• Molar Refractivity: 112.6847 cm^3
• Polarizability: 43.436848 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Bcl-2

Product Information

• Salt Data: Free Base