4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyrazole-3-carboxamide
Formula:C18H12N4OBr2Cl2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyrazole-3-carboxamide is not a drug-like molecule.
| MolName | 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C18H12N4OBr2Cl2 |
| Smiles | O=C(c1nn(Cc(cc2)ccc2Br)cc1Br)N/N=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C18H12Br2Cl2N4O/c19-13-4-1-11(2-5-13)9-26-10-15(20)17(25-26)18(27)24-23-8-12-3-6-14(21)7-16(12)22/h1-8,10H,9H2,(H,24,27) |
| InChIK | FXXTWVRBFDHHHR-UHFFFAOYSA-N |
| TotalMolweight | 531.034 |
| Molweight | 531.034 |
| MonoisotopicMass | 527.875487 |
| CLogP | 5.3378 |
| CLogS | -6.442 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 316.57 |
| Relative PSA | 0.1701 |
| PolarSurfaceArea | 59.28 |
| Druglikeness | 1.9104 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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)-(2,4-dichlorophenyl)methylideneamino]pyrazole-3-carboxamide | 2 - 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyrazole-3-carboxamide
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