4-iodo-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
Formula:C11H8N5O3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-iodo-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is a drug-like molecule.
| MolName | 4-iodo-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide |
| MolecularFormula | C11H8N5O3I |
| Smiles | [O-][N+](c1cccc(/C=N/NC(c([nH]nc2)c2I)=O)c1)=O |
| InChI | InChI=1S/C11H8IN5O3/c12-9-6-14-15-10(9)11(18)16-13-5-7-2-1-3-8(4-7)17(19)20/h1-6H,(H,14,15)(H,16,18) |
| InChIK | FZRIJVQLBGZSHF-UHFFFAOYSA-N |
| TotalMolweight | 385.117 |
| Molweight | 385.117 |
| MonoisotopicMass | 384.967188 |
| CLogP | 0.6647 |
| CLogS | -3.794 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 225.27 |
| Relative PSA | 0.40569 |
| PolarSurfaceArea | 115.96 |
| Druglikeness | 0.61452 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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