4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide
Formula:C16H12N5O3BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C16H12N5O3BrS |
| Smiles | [O-][N+](c1ccc(Cn2nc(C(N/N=C\c3cccs3)=O)c(Br)c2)cc1)=O |
| InChI | InChI=1S/C16H12BrN5O3S/c17-14-10-21(9-11-3-5-12(6-4-11)22(24)25)20-15(14)16(23)19-18-8-13-2-1-7-26-13/h1-8,10H,9H2,(H,19,23) |
| InChIK | DXGIJLFXULYHRZ-UHFFFAOYSA-N |
| TotalMolweight | 434.273 |
| Molweight | 434.273 |
| MonoisotopicMass | 432.984421 |
| CLogP | 2.3456 |
| CLogS | -4.606 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 286.71 |
| Relative PSA | 0.36493 |
| PolarSurfaceArea | 133.34 |
| Druglikeness | -1.9667 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide | 2 - 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide
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