1-[(4-nitrophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
Formula:C16H12N6O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-nitrophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide is not a drug-like molecule.
| MolName | 1-[(4-nitrophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C16H12N6O5S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2nn(Cc(cc3)ccc3[N+]([O-])=O)cc2)=O)s1)=O |
| InChI | InChI=1S/C16H12N6O5S/c23-16(18-17-9-13-5-6-15(28-13)22(26)27)14-7-8-20(19-14)10-11-1-3-12(4-2-11)21(24)25/h1-9H,10H2,(H,18,23) |
| InChIK | BMNIUWRXBJODSQ-UHFFFAOYSA-N |
| TotalMolweight | 400.374 |
| Molweight | 400.374 |
| MonoisotopicMass | 400.058989 |
| CLogP | 0.8884 |
| CLogS | -4.382 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 291.75 |
| Relative PSA | 0.4629 |
| PolarSurfaceArea | 179.16 |
| Druglikeness | 3.0432 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-[(4-nitrophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide | 2 - 1-[(4-nitrophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
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