4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
Formula:C19H16N4O2BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C19H16N4O2BrCl |
| Smiles | COc1c(/C=N\NC(c2nn(Cc(cc3)ccc3Cl)cc2Br)=O)cccc1 |
| InChI | InChI=1S/C19H16BrClN4O2/c1-27-17-5-3-2-4-14(17)10-22-23-19(26)18-16(20)12-25(24-18)11-13-6-8-15(21)9-7-13/h2-10,12H,11H2,1H3,(H,23,26) |
| InChIK | ZSBASEWHGXLJCU-UHFFFAOYSA-N |
| TotalMolweight | 447.719 |
| Molweight | 447.719 |
| MonoisotopicMass | 446.014514 |
| CLogP | 3.9366 |
| CLogS | -4.89 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 304.78 |
| Relative PSA | 0.2095 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 1.8325 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide | 2 - 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
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