N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
Formula:C21H15N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide |
| MolecularFormula | C21H15N5O3S |
| Smiles | [O-][N+](c(cc1)ccc1-c(c(/C=N\NC(c1cccs1)=O)c1)nn1-c1ccccc1)=O |
| InChI | InChI=1S/C21H15N5O3S/c27-21(19-7-4-12-30-19)23-22-13-16-14-25(17-5-2-1-3-6-17)24-20(16)15-8-10-18(11-9-15)26(28)29/h1-14H,(H,23,27) |
| InChIK | BLTRXKLGLWCNLJ-UHFFFAOYSA-N |
| TotalMolweight | 417.448 |
| Molweight | 417.448 |
| MonoisotopicMass | 417.08956 |
| CLogP | 3.0656 |
| CLogS | -5.704 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 314.08 |
| Relative PSA | 0.33313 |
| PolarSurfaceArea | 133.34 |
| Druglikeness | 2.3428 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| 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 |
Click to Load Molecule:
1 - N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide | 2 - N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off