5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

Formula:C20H12N5O2Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is a drug-like molecule.

MolName	5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
MolecularFormula	C20H12N5O2Br
Smiles	Nc(n(-c1ccccc1)nc1/C(/C#N)=C/c(cc2OCOc2c2)c2Br)c1C#N
InChI	InChI=1S/C20H12BrN5O2/c21-16-8-18-17(27-11-28-18)7-12(16)6-13(9-22)19-15(10-23)20(24)26(25-19)14-4-2-1-3-5-14/h1-8H,11,24H2
InChIK	DWJPKWCYMAJVBE-UHFFFAOYSA-N
TotalMolweight	434.252
Molweight	434.252
MonoisotopicMass	433.017436
CLogP	2.9017
CLogS	-6.307
H Acceptors	7
H Donors	1
TotalSurfaceArea	296.28
Relative PSA	0.27079
PolarSurfaceArea	109.88
Druglikeness	-3.2737
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	4
Symmetricatoms	2
Aromatic Nitrogens	2
StereoCon

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