N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
Formula:C19H15N4O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide |
| MolecularFormula | C19H15N4O3Br |
| Smiles | O=C(c1nn(Cc(cc2)ccc2Br)cc1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C19H15BrN4O3/c20-15-4-1-13(2-5-15)11-24-8-7-16(23-24)19(25)22-21-10-14-3-6-17-18(9-14)27-12-26-17/h1-10H,11-12H2,(H,22,25) |
| InChIK | YFEUIJYTAFCXGA-UHFFFAOYSA-N |
| TotalMolweight | 427.257 |
| Molweight | 427.257 |
| MonoisotopicMass | 426.032752 |
| CLogP | 3.512 |
| CLogS | -4.847 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 287.36 |
| Relative PSA | 0.25699 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | 5.2462 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
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