[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone

Formula:C21H20N4O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none [3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone is a drug-like molecule.

MolName	[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone
MolecularFormula	C21H20N4O3
Smiles	[O-][N+](c(cc1)ccc1-c(c(C(N1CCCCC1)=O)c1)nn1-c1ccccc1)=O
InChI	InChI=1S/C21H20N4O3/c26-21(23-13-5-2-6-14-23)19-15-24(17-7-3-1-4-8-17)22-20(19)16-9-11-18(12-10-16)25(27)28/h1,3-4,7-12,15H,2,5-6,13-14H2
InChIK	DAKCNARHNUPWMQ-UHFFFAOYSA-N
TotalMolweight	376.415
Molweight	376.415
MonoisotopicMass	376.153541
CLogP	2.4953
CLogS	-4.188
H Acceptors	7
TotalSurfaceArea	287.76
Relative PSA	0.22536
PolarSurfaceArea	83.95
Druglikeness	-0.91578
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.46429
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	6
Symmetricatoms	6
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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