4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one

Formula:C21H16N4O2BrCl Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one is a drug-like molecule.

MolName	4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
MolecularFormula	C21H16N4O2BrCl
Smiles	CC(C(C1=O)=CC(C2=O)=C(C)NN2c(cc2)ccc2Br)=NN1c1cc(Cl)ccc1
InChI	InChI=1S/C21H16BrClN4O2/c1-12-18(20(28)26(24-12)16-8-6-14(22)7-9-16)11-19-13(2)25-27(21(19)29)17-5-3-4-15(23)10-17/h3-11,24H,1-2H3
InChIK	YNVHXSSWTHRNRI-UHFFFAOYSA-N
TotalMolweight	471.741
Molweight	471.741
MonoisotopicMass	470.014514
CLogP	3.8058
CLogS	-4.913
H Acceptors	6
H Donors	1
TotalSurfaceArea	302.75
Relative PSA	0.18547
PolarSurfaceArea	65.01
Druglikeness	3.3655
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.55172
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	2
StereoCon

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