4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide
Formula:C16H12N4OBr2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C16H12N4OBr2S |
| Smiles | O=C(c1nn(Cc(cc2)ccc2Br)cc1Br)N/N=C\c1cccs1 |
| InChI | InChI=1S/C16H12Br2N4OS/c17-12-5-3-11(4-6-12)9-22-10-14(18)15(21-22)16(23)20-19-8-13-2-1-7-24-13/h1-8,10H,9H2,(H,20,23) |
| InChIK | PFCMZQQKQBMARF-UHFFFAOYSA-N |
| TotalMolweight | 468.172 |
| Molweight | 468.172 |
| MonoisotopicMass | 465.909853 |
| CLogP | 3.9924 |
| CLogS | -4.98 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 281.67 |
| Relative PSA | 0.26346 |
| PolarSurfaceArea | 87.52 |
| Druglikeness | 3.1037 |
| 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 | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide | 2 - 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide
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