cyanomethyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

Formula:C20H14N3O2Br Mutagenic:high Tumorigenic:none Reproductive Effective:high cyanomethyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is a drug-like molecule.

MolName	cyanomethyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
MolecularFormula	C20H14N3O2Br
Smiles	N#CCOC(/C=C/c1cn(-c2ccccc2)nc1-c(cc1)ccc1Br)=O
InChI	InChI=1S/C20H14BrN3O2/c21-17-9-6-15(7-10-17)20-16(8-11-19(25)26-13-12-22)14-24(23-20)18-4-2-1-3-5-18/h1-11,14H,13H2
InChIK	BEWHMAOMLRLIRM-UHFFFAOYSA-N
TotalMolweight	408.254
Molweight	408.254
MonoisotopicMass	407.026938
CLogP	3.1979
CLogS	-4.922
H Acceptors	5
TotalSurfaceArea	289.09
Relative PSA	0.18832
PolarSurfaceArea	67.91
Druglikeness	-5.8577
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions
Shape Index	0.53846
Fragments	1
Non HAtoms	26
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	4
Aromatic Nitrogens	2
StereoCon

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