4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide
Formula:C18H13N4OBr3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide is not a drug-like molecule.
| MolName | 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C18H13N4OBr3 |
| Smiles | O=C(c1nn(Cc(cc2)ccc2Br)cc1Br)N/N=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C18H13Br3N4O/c19-14-6-4-12(5-7-14)10-25-11-16(21)17(24-25)18(26)23-22-9-13-2-1-3-15(20)8-13/h1-9,11H,10H2,(H,23,26) |
| InChIK | NXRLLONTXWJASI-UHFFFAOYSA-N |
| TotalMolweight | 541.04 |
| Molweight | 541.04 |
| MonoisotopicMass | 537.863944 |
| CLogP | 4.851 |
| CLogS | -5.804 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 304.36 |
| Relative PSA | 0.17693 |
| PolarSurfaceArea | 59.28 |
| Druglikeness | 1.9021 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide | 2 - 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide
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