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(4E)-4-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrazol-3-one

Formula:C39H28N4O2Cl2S Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-4-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is not a drug-like molecule.
MolName(4E)-4-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
MolecularFormulaC39H28N4O2Cl2S
SmilesO=C1N(c2ccccc2)N=C(CSc(cc2)ccc2Cl)/C1=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1OCc(cccc1)c1Cl
InChIInChI=1S/C39H28Cl2N4O2S/c40-30-17-21-34(22-18-30)48-26-37-35(39(46)45(42-37)32-12-5-2-6-13-32)23-29-24-44(31-10-3-1-4-11-31)43-38(29)27-15-19-33(20-16-27)47-25-28-9-7-8-14-36(28)41/h1-24H,25-26H2
InChIKUAEFEMCHJHHTPV-UHFFFAOYSA-N
TotalMolweight687.649
Molweight687.649
MonoisotopicMass686.131
CLogP8.6995
CLogS-9.475
H Acceptors6
TotalSurfaceArea508.1
Relative PSA0.14452
PolarSurfaceArea85.02
Druglikeness4.4
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.45833
Fragments1
Non HAtoms48
NonCHAtoms9
Electronegative Atoms9
Rotatable Bond10
Rings Closures7
Small Rings7
Aromatic Rings6
Aromatic Atoms35
Sp3Atoms4
Symmetricatoms8
Aromatic Nitrogens2
StereoCon

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