5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]furan-2-carboxamide
Formula:C16H11N5O4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]furan-2-carboxamide is a drug-like molecule.
| MolName | 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]furan-2-carboxamide |
| MolecularFormula | C16H11N5O4BrCl |
| Smiles | [O-][N+](c1nn(Cc2ccc(C(N/N=C\c3cc(Cl)ccc3)=O)o2)cc1Br)=O |
| InChI | InChI=1S/C16H11BrClN5O4/c17-13-9-22(21-15(13)23(25)26)8-12-4-5-14(27-12)16(24)20-19-7-10-2-1-3-11(18)6-10/h1-7,9H,8H2,(H,20,24) |
| InChIK | DQXWDPYRUBCXJN-UHFFFAOYSA-N |
| TotalMolweight | 452.651 |
| Molweight | 452.651 |
| MonoisotopicMass | 450.968293 |
| CLogP | 2.6251 |
| CLogS | -5.539 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 295.88 |
| Relative PSA | 0.3325 |
| PolarSurfaceArea | 118.24 |
| Druglikeness | -3.3565 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| 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 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]furan-2-carboxamide | 2 - 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(3-chlorophenyl)methylideneamino]furan-2-carboxamide
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