1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide
Formula:C17H13N6O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C17H13N6O3Br |
| Smiles | [O-][N+](c1cn(Cc(cc2)ccc2Br)nc1C(N/N=C\c1ccncc1)=O)=O |
| InChI | InChI=1S/C17H13BrN6O3/c18-14-3-1-13(2-4-14)10-23-11-15(24(26)27)16(22-23)17(25)21-20-9-12-5-7-19-8-6-12/h1-9,11H,10H2,(H,21,25) |
| InChIK | HBOLGCAIVSODCH-UHFFFAOYSA-N |
| TotalMolweight | 429.233 |
| Molweight | 429.233 |
| MonoisotopicMass | 428.02325 |
| CLogP | 1.4781 |
| CLogS | -3.801 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 289.53 |
| Relative PSA | 0.32895 |
| PolarSurfaceArea | 117.99 |
| Druglikeness | 0.35167 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| 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 | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide | 2 - 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide
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