N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
Formula:C23H17N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide |
| MolecularFormula | C23H17N5O3 |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)=O)=O |
| InChI | InChI=1S/C23H17N5O3/c29-23(18-11-13-21(14-12-18)28(30)31)25-24-15-19-16-27(20-9-5-2-6-10-20)26-22(19)17-7-3-1-4-8-17/h1-16H,(H,25,29) |
| InChIK | ZKMLPTPHJSAUML-UHFFFAOYSA-N |
| TotalMolweight | 411.42 |
| Molweight | 411.42 |
| MonoisotopicMass | 411.13314 |
| CLogP | 3.199 |
| CLogS | -5.694 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 318.14 |
| Relative PSA | 0.26488 |
| PolarSurfaceArea | 105.1 |
| Druglikeness | 0.76359 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide | 2 - N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
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