(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(3,4-difluorophenyl)pyrazol-4-yl]prop-2-enoic acid

Formula:C16H10N4O2F2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-cyano-3-[1-(2-cyanoethyl)-3-(3,4-difluorophenyl)pyrazol-4-yl]prop-2-enoic acid is a drug-like molecule.

MolName	(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(3,4-difluorophenyl)pyrazol-4-yl]prop-2-enoic acid
MolecularFormula	C16H10N4O2F2
Smiles	N#CCCn(cc1/C=C(/C(O)=O)\C#N)nc1-c(cc1)cc(F)c1F
InChI	InChI=1S/C16H10F2N4O2/c17-13-3-2-10(7-14(13)18)15-12(6-11(8-20)16(23)24)9-22(21-15)5-1-4-19/h2-3,6-7,9H,1,5H2,(H,23,24)
InChIK	YBZKOLHOMUUEFO-UHFFFAOYSA-N
TotalMolweight	328.277
Molweight	328.277
MonoisotopicMass	328.077182
CLogP	1.296
CLogS	-3.867
H Acceptors	6
H Donors	1
TotalSurfaceArea	253.43
Relative PSA	0.28055
PolarSurfaceArea	102.7
Druglikeness	-4.6211
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.5
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	3
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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