(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid

Formula:C16H12N4O3F2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid is a drug-like molecule.

MolName	(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
MolecularFormula	C16H12N4O3F2
Smiles	NC(CCn(cc1/C=C(/C(O)=O)\C#N)nc1-c(cc1)cc(F)c1F)=O
InChI	InChI=1S/C16H12F2N4O3/c17-12-2-1-9(6-13(12)18)15-11(5-10(7-19)16(24)25)8-22(21-15)4-3-14(20)23/h1-2,5-6,8H,3-4H2,(H2,20,23)(H,24,25)
InChIK	FYVFRTXARVBSBK-UHFFFAOYSA-N
TotalMolweight	346.292
Molweight	346.292
MonoisotopicMass	346.087747
CLogP	0.3763
CLogS	-3.27
H Acceptors	7
H Donors	2
TotalSurfaceArea	257.99
Relative PSA	0.33276
PolarSurfaceArea	122
Druglikeness	-1.1915
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.48
Fragments	1
Non HAtoms	25
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	3
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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