N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
Formula:C31H22N6O3BrF
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide is not a drug-like molecule.
| MolName | N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide |
| MolecularFormula | C31H22N6O3BrF |
| Smiles | O=C(C(N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1F)=O)Nc(cccc1)c1C(Nc(cc1)ccc1Br)=O |
| InChI | InChI=1S/C31H22BrFN6O3/c32-22-12-16-24(17-13-22)35-29(40)26-8-4-5-9-27(26)36-30(41)31(42)37-34-18-21-19-39(25-6-2-1-3-7-25)38-28(21)20-10-14-23(33)15-11-20/h1-19H,(H,35,40)(H,36,41)(H,37,42) |
| InChIK | WQVDVBKRSKTVCP-UHFFFAOYSA-N |
| TotalMolweight | 625.457 |
| Molweight | 625.457 |
| MonoisotopicMass | 624.092078 |
| CLogP | 5.0364 |
| CLogS | -7.698 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 437.63 |
| Relative PSA | 0.23502 |
| PolarSurfaceArea | 117.48 |
| Druglikeness | 1.9633 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide | 2 - N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
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