1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
Formula:C18H13N6O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is not a drug-like molecule.
| MolName | 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C18H13N6O5Br |
| Smiles | [O-][N+](c1cn(Cc(cc2)ccc2Br)nc1C(N/N=C\c1cc([N+]([O-])=O)ccc1)=O)=O |
| InChI | InChI=1S/C18H13BrN6O5/c19-14-6-4-12(5-7-14)10-23-11-16(25(29)30)17(22-23)18(26)21-20-9-13-2-1-3-15(8-13)24(27)28/h1-9,11H,10H2,(H,21,26) |
| InChIK | HMHCOOYTNLQZTG-UHFFFAOYSA-N |
| TotalMolweight | 473.242 |
| Molweight | 473.242 |
| MonoisotopicMass | 472.01308 |
| CLogP | 1.5574 |
| CLogS | -5.056 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 314.44 |
| Relative PSA | 0.36474 |
| PolarSurfaceArea | 150.92 |
| Druglikeness | 0.35167 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide | 2 - 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
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