N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
Formula:C22H15N4O2BrCl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide |
| MolecularFormula | C22H15N4O2BrCl2 |
| Smiles | O=C(c1nn(Cc(ccc(Cl)c2)c2Cl)cc1)N/N=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C22H15BrCl2N4O2/c23-16-4-1-14(2-5-16)21-8-7-18(31-21)12-26-27-22(30)20-9-10-29(28-20)13-15-3-6-17(24)11-19(15)25/h1-12H,13H2,(H,27,30) |
| InChIK | CQFNCAZAPDYPHI-UHFFFAOYSA-N |
| TotalMolweight | 518.197 |
| Molweight | 518.197 |
| MonoisotopicMass | 515.975541 |
| CLogP | 5.5515 |
| CLogS | -7.068 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 347.39 |
| Relative PSA | 0.19563 |
| PolarSurfaceArea | 72.42 |
| Druglikeness | 7.1292 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67742 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide | 2 - N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
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