1-[(4-bromophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
Formula:C16H12N5O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-bromophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 1-[(4-bromophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C16H12N5O3BrS |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2nn(Cc(cc3)ccc3Br)cc2)=O)s1)=O |
| InChI | InChI=1S/C16H12BrN5O3S/c17-12-3-1-11(2-4-12)10-21-8-7-14(20-21)16(23)19-18-9-13-5-6-15(26-13)22(24)25/h1-9H,10H2,(H,19,23) |
| InChIK | MXDRMQFCRKPLSN-UHFFFAOYSA-N |
| TotalMolweight | 434.273 |
| Molweight | 434.273 |
| MonoisotopicMass | 432.984421 |
| CLogP | 2.5352 |
| CLogS | -4.756 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 286.71 |
| Relative PSA | 0.36493 |
| PolarSurfaceArea | 133.34 |
| Druglikeness | 1.2532 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(4-bromophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide | 2 - 1-[(4-bromophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
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