4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
Formula:C18H13N5O3BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C18H13N5O3BrCl |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2nn(Cc(cc3)ccc3Cl)cc2Br)=O)cc1)=O |
| InChI | InChI=1S/C18H13BrClN5O3/c19-16-11-24(10-13-1-5-14(20)6-2-13)23-17(16)18(26)22-21-9-12-3-7-15(8-4-12)25(27)28/h1-9,11H,10H2,(H,22,26) |
| InChIK | DEJVUBYIULUFRN-UHFFFAOYSA-N |
| TotalMolweight | 462.69 |
| Molweight | 462.69 |
| MonoisotopicMass | 460.989028 |
| CLogP | 3.085 |
| CLogS | -5.332 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 306.19 |
| Relative PSA | 0.27522 |
| PolarSurfaceArea | 105.1 |
| Druglikeness | -3.2097 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| 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 - 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide | 2 - 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
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