4-bromo-N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
Formula:C23H16N5O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide |
| MolecularFormula | C23H16N5O3Br |
| Smiles | [O-][N+](c(cc1)ccc1-c(c(/C=N\NC(c(cc1)ccc1Br)=O)c1)nn1-c1ccccc1)=O |
| InChI | InChI=1S/C23H16BrN5O3/c24-19-10-6-17(7-11-19)23(30)26-25-14-18-15-28(20-4-2-1-3-5-20)27-22(18)16-8-12-21(13-9-16)29(31)32/h1-15H,(H,26,30) |
| InChIK | BOGJYVTYHSAKNG-UHFFFAOYSA-N |
| TotalMolweight | 490.316 |
| Molweight | 490.316 |
| MonoisotopicMass | 489.043651 |
| CLogP | 3.9242 |
| CLogS | -6.528 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 336.77 |
| Relative PSA | 0.25023 |
| PolarSurfaceArea | 105.1 |
| Druglikeness | -1.0264 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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