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

Formula:C15H12N3O2Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]prop-2-enoic acid is a drug-like molecule.

MolName	(E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]prop-2-enoic acid
MolecularFormula	C15H12N3O2Cl
Smiles	N#CCCn(cc1/C=C/C(O)=O)nc1-c(cc1)ccc1Cl
InChI	InChI=1S/C15H12ClN3O2/c16-13-5-2-11(3-6-13)15-12(4-7-14(20)21)10-19(18-15)9-1-8-17/h2-7,10H,1,9H2,(H,20,21)
InChIK	RNOCCXITAPBGLG-UHFFFAOYSA-N
TotalMolweight	301.732
Molweight	301.732
MonoisotopicMass	301.061804
CLogP	1.8484
CLogS	-3.703
H Acceptors	5
H Donors	1
TotalSurfaceArea	236.23
Relative PSA	0.24358
PolarSurfaceArea	78.91
Druglikeness	-2.8625
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.57143
Fragments	1
Non HAtoms	21
NonCHAtoms	6
Electronegative Atoms	6
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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