1-[(4-bromophenyl)methyl]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyrazole-3-carboxamide
Formula:C18H13N4OBrCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-bromophenyl)methyl]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 1-[(4-bromophenyl)methyl]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C18H13N4OBrCl2 |
| Smiles | O=C(c1nn(Cc(cc2)ccc2Br)cc1)N/N=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C18H13BrCl2N4O/c19-14-4-1-12(2-5-14)11-25-8-7-17(24-25)18(26)23-22-10-13-3-6-15(20)9-16(13)21/h1-10H,11H2,(H,23,26) |
| InChIK | ZKHWEMQUKZYUCV-UHFFFAOYSA-N |
| TotalMolweight | 452.138 |
| Molweight | 452.138 |
| MonoisotopicMass | 449.964976 |
| CLogP | 4.6126 |
| CLogS | -5.608 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 297.94 |
| Relative PSA | 0.18074 |
| PolarSurfaceArea | 59.28 |
| Druglikeness | 5.4244 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69231 |
| 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 - 1-[(4-bromophenyl)methyl]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyrazole-3-carboxamide | 2 - 1-[(4-bromophenyl)methyl]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyrazole-3-carboxamide
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