1-[(3-bromophenyl)methyl]-4-nitro-N-[(Z)-(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide
Formula:C24H18N5O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(3-bromophenyl)methyl]-4-nitro-N-[(Z)-(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide is not a drug-like molecule.
| MolName | 1-[(3-bromophenyl)methyl]-4-nitro-N-[(Z)-(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C24H18N5O4Br |
| Smiles | [O-][N+](c1cn(Cc2cccc(Br)c2)nc1C(N/N=C\c1cc(Oc2ccccc2)ccc1)=O)=O |
| InChI | InChI=1S/C24H18BrN5O4/c25-19-8-4-7-18(12-19)15-29-16-22(30(32)33)23(28-29)24(31)27-26-14-17-6-5-11-21(13-17)34-20-9-2-1-3-10-20/h1-14,16H,15H2,(H,27,31) |
| InChIK | ULPUTFMZJGRUND-UHFFFAOYSA-N |
| TotalMolweight | 520.342 |
| Molweight | 520.342 |
| MonoisotopicMass | 519.054216 |
| CLogP | 3.8746 |
| CLogS | -6.893 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 360.53 |
| Relative PSA | 0.26148 |
| PolarSurfaceArea | 114.33 |
| Druglikeness | 0.26648 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(3-bromophenyl)methyl]-4-nitro-N-[(Z)-(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide | 2 - 1-[(3-bromophenyl)methyl]-4-nitro-N-[(Z)-(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide
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