1-[(4-bromophenyl)methyl]-N-[(Z)-(4-bromophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
Formula:C18H13N5O3Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-bromophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide is not a drug-like molecule.
| MolName | 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-bromophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide |
| MolecularFormula | C18H13N5O3Br2 |
| Smiles | [O-][N+](c1cn(Cc(cc2)ccc2Br)nc1C(N/N=C\c(cc1)ccc1Br)=O)=O |
| InChI | InChI=1S/C18H13Br2N5O3/c19-14-5-1-12(2-6-14)9-21-22-18(26)17-16(25(27)28)11-24(23-17)10-13-3-7-15(20)8-4-13/h1-9,11H,10H2,(H,22,26) |
| InChIK | PXAOPOZMZHMULJ-UHFFFAOYSA-N |
| TotalMolweight | 507.141 |
| Molweight | 507.141 |
| MonoisotopicMass | 504.938512 |
| CLogP | 3.2042 |
| CLogS | -5.43 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 309.4 |
| Relative PSA | 0.27237 |
| PolarSurfaceArea | 105.1 |
| Druglikeness | 0.35167 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-bromophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide | 2 - 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-bromophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
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