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

Formula:C16H11N4O2F Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid is a drug-like molecule.

MolName	(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid
MolecularFormula	C16H11N4O2F
Smiles	N#CCCn(cc1/C=C(/C(O)=O)\C#N)nc1-c(cc1)ccc1F
InChI	InChI=1S/C16H11FN4O2/c17-14-4-2-11(3-5-14)15-13(8-12(9-19)16(22)23)10-21(20-15)7-1-6-18/h2-5,8,10H,1,7H2,(H,22,23)
InChIK	UGQLJDVPIJONSQ-UHFFFAOYSA-N
TotalMolweight	310.287
Molweight	310.287
MonoisotopicMass	310.086604
CLogP	1.1952
CLogS	-3.553
H Acceptors	6
H Donors	1
TotalSurfaceArea	247.08
Relative PSA	0.28776
PolarSurfaceArea	102.7
Druglikeness	-4.6211
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.52174
Fragments	1
Non HAtoms	23
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	3
Symmetricatoms	2
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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