N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide
Formula:C19H14N5O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide |
| MolecularFormula | C19H14N5O5Br |
| Smiles | [O-][N+](c1cn(Cc(cc2)ccc2Br)nc1C(N/N=C\c(cc1)cc2c1OCO2)=O)=O |
| InChI | InChI=1S/C19H14BrN5O5/c20-14-4-1-12(2-5-14)9-24-10-15(25(27)28)18(23-24)19(26)22-21-8-13-3-6-16-17(7-13)30-11-29-16/h1-8,10H,9,11H2,(H,22,26) |
| InChIK | KRMXGYKCIZEAPJ-UHFFFAOYSA-N |
| TotalMolweight | 472.254 |
| Molweight | 472.254 |
| MonoisotopicMass | 471.017831 |
| CLogP | 2.5904 |
| CLogS | -5.307 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 311.03 |
| Relative PSA | 0.33524 |
| PolarSurfaceArea | 123.56 |
| Druglikeness | 0.21461 |
| 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 | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide
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