N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-bromo-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
Formula:C19H14N4O3BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-bromo-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-bromo-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide |
| MolecularFormula | C19H14N4O3BrCl |
| Smiles | O=C(c1nn(Cc(cc2)ccc2Cl)cc1Br)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C19H14BrClN4O3/c20-15-10-25(9-12-1-4-14(21)5-2-12)24-18(15)19(26)23-22-8-13-3-6-16-17(7-13)28-11-27-16/h1-8,10H,9,11H2,(H,23,26) |
| InChIK | XQXPXQRJLDRQBK-UHFFFAOYSA-N |
| TotalMolweight | 461.702 |
| Molweight | 461.702 |
| MonoisotopicMass | 459.993779 |
| CLogP | 4.118 |
| CLogS | -5.583 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 302.78 |
| Relative PSA | 0.24391 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | 1.7498 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-bromo-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-bromo-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
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