N-[(Z)-1-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
Formula:C31H24N6O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is not a drug-like molecule.
| MolName | N-[(Z)-1-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide |
| MolecularFormula | C31H24N6O4 |
| Smiles | [O-][N+](c(cc1)ccc1-c(c(/C=C(/C(NCc1cnccc1)=O)\NC(c1ccccc1)=O)c1)nn1-c1ccccc1)=O |
| InChI | InChI=1S/C31H24N6O4/c38-30(24-9-3-1-4-10-24)34-28(31(39)33-20-22-8-7-17-32-19-22)18-25-21-36(26-11-5-2-6-12-26)35-29(25)23-13-15-27(16-14-23)37(40)41/h1-19,21H,20H2,(H,33,39)(H,34,38) |
| InChIK | ZUSGPXKKCKVEOO-UHFFFAOYSA-N |
| TotalMolweight | 544.57 |
| Molweight | 544.57 |
| MonoisotopicMass | 544.185904 |
| CLogP | 3.1297 |
| CLogS | -5.867 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 419.58 |
| Relative PSA | 0.25795 |
| PolarSurfaceArea | 134.73 |
| Druglikeness | 0.59324 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41463 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-1-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide | 2 - N-[(Z)-1-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
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