1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
Formula:C25H20N5O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is not a drug-like molecule.
| MolName | 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C25H20N5O4Br |
| Smiles | [O-][N+](c1cn(Cc(cc2)ccc2Br)nc1C(N/N=C\c(cccc1)c1OCc1ccccc1)=O)=O |
| InChI | InChI=1S/C25H20BrN5O4/c26-21-12-10-18(11-13-21)15-30-16-22(31(33)34)24(29-30)25(32)28-27-14-20-8-4-5-9-23(20)35-17-19-6-2-1-3-7-19/h1-14,16H,15,17H2,(H,28,32) |
| InChIK | JAVRUYNVYSHKKI-UHFFFAOYSA-N |
| TotalMolweight | 534.369 |
| Molweight | 534.369 |
| MonoisotopicMass | 533.069866 |
| CLogP | 3.8271 |
| CLogS | -5.937 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 374.29 |
| Relative PSA | 0.25186 |
| PolarSurfaceArea | 114.33 |
| Druglikeness | 0.052919 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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