4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
Formula:C16H11N5O3BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C16H11N5O3BrClS |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2nn(Cc(cc3)ccc3Cl)cc2Br)=O)s1)=O |
| InChI | InChI=1S/C16H11BrClN5O3S/c17-13-9-22(8-10-1-3-11(18)4-2-10)21-15(13)16(24)20-19-7-12-5-6-14(27-12)23(25)26/h1-7,9H,8H2,(H,20,24) |
| InChIK | VUZXVIATJSELBV-UHFFFAOYSA-N |
| TotalMolweight | 468.718 |
| Molweight | 468.718 |
| MonoisotopicMass | 466.945448 |
| CLogP | 3.1412 |
| CLogS | -5.492 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 302.13 |
| Relative PSA | 0.34631 |
| PolarSurfaceArea | 133.34 |
| Druglikeness | -2.3002 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| 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 - 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide | 2 - 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
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