4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide
Formula:C17H13N5OBr2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C17H13N5OBr2 |
| Smiles | O=C(c1nn(Cc(cc2)ccc2Br)cc1Br)N/N=C\c1ccncc1 |
| InChI | InChI=1S/C17H13Br2N5O/c18-14-3-1-13(2-4-14)10-24-11-15(19)16(23-24)17(25)22-21-9-12-5-7-20-8-6-12/h1-9,11H,10H2,(H,22,25) |
| InChIK | STNYCQYCWMSPOD-UHFFFAOYSA-N |
| TotalMolweight | 463.132 |
| Molweight | 463.132 |
| MonoisotopicMass | 460.948682 |
| CLogP | 3.1249 |
| CLogS | -4.175 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 284.49 |
| Relative PSA | 0.22785 |
| PolarSurfaceArea | 72.17 |
| Druglikeness | 1.9021 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide | 2 - 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide
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