4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-naphthalen-2-ylmethylideneamino]pyrazole-3-carboxamide
Formula:C22H16N4OBr2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-naphthalen-2-ylmethylideneamino]pyrazole-3-carboxamide is not a drug-like molecule.
| MolName | 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-naphthalen-2-ylmethylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C22H16N4OBr2 |
| Smiles | O=C(c1nn(Cc(cc2)ccc2Br)cc1Br)N/N=C\c1cc2ccccc2cc1 |
| InChI | InChI=1S/C22H16Br2N4O/c23-19-9-6-15(7-10-19)13-28-14-20(24)21(27-28)22(29)26-25-12-16-5-8-17-3-1-2-4-18(17)11-16/h1-12,14H,13H2,(H,26,29) |
| InChIK | UEJGVZZAMOBZHW-UHFFFAOYSA-N |
| TotalMolweight | 512.204 |
| Molweight | 512.204 |
| MonoisotopicMass | 509.969083 |
| CLogP | 5.3202 |
| CLogS | -6.576 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 320.33 |
| Relative PSA | 0.16811 |
| 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 | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-naphthalen-2-ylmethylideneamino]pyrazole-3-carboxamide | 2 - 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-naphthalen-2-ylmethylideneamino]pyrazole-3-carboxamide
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