4-nitro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
Formula:C21H15N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-nitro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide |
| MolecularFormula | C21H15N5O3S |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)=O)=O |
| InChI | InChI=1S/C21H15N5O3S/c27-21(15-8-10-18(11-9-15)26(28)29)23-22-13-16-14-25(17-5-2-1-3-6-17)24-20(16)19-7-4-12-30-19/h1-14H,(H,23,27) |
| InChIK | KZVGIRODKKVLGD-UHFFFAOYSA-N |
| TotalMolweight | 417.448 |
| Molweight | 417.448 |
| MonoisotopicMass | 417.08956 |
| CLogP | 3.2225 |
| CLogS | -5.615 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 314.08 |
| Relative PSA | 0.33313 |
| PolarSurfaceArea | 133.34 |
| Druglikeness | 2.1423 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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