N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
Formula:C22H16N6O3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide |
| MolecularFormula | C22H16N6O3 |
| Smiles | [O-][N+](c(cc1)ccc1-c(c(/C=N\NC(c1ccncc1)=O)c1)nn1-c1ccccc1)=O |
| InChI | InChI=1S/C22H16N6O3/c29-22(17-10-12-23-13-11-17)25-24-14-18-15-27(19-4-2-1-3-5-19)26-21(18)16-6-8-20(9-7-16)28(30)31/h1-15H,(H,25,29) |
| InChIK | KVTHRYYEAVTAKK-UHFFFAOYSA-N |
| TotalMolweight | 412.408 |
| Molweight | 412.408 |
| MonoisotopicMass | 412.128389 |
| CLogP | 2.1981 |
| CLogS | -4.899 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 316.9 |
| Relative PSA | 0.30054 |
| PolarSurfaceArea | 117.99 |
| Druglikeness | 0.76359 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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