3-(2,5-dichlorophenyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
Formula:C17H11N5O3Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
3-(2,5-dichlorophenyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is a drug-like molecule.
| MolName | 3-(2,5-dichlorophenyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide |
| MolecularFormula | C17H11N5O3Cl2 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2cc(-c(cc(cc3)Cl)c3Cl)n[nH]2)=O)cc1)=O |
| InChI | InChI=1S/C17H11Cl2N5O3/c18-11-3-6-14(19)13(7-11)15-8-16(22-21-15)17(25)23-20-9-10-1-4-12(5-2-10)24(26)27/h1-9H,(H,21,22)(H,23,25) |
| InChIK | RMNHOWZSXZTCAB-UHFFFAOYSA-N |
| TotalMolweight | 404.212 |
| Molweight | 404.212 |
| MonoisotopicMass | 403.023894 |
| CLogP | 3.1898 |
| CLogS | -6.028 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 289.59 |
| Relative PSA | 0.31558 |
| PolarSurfaceArea | 115.96 |
| Druglikeness | 0.5502 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| 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 | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-(2,5-dichlorophenyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide | 2 - 3-(2,5-dichlorophenyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
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