4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-diphenylpyrazole
Formula:C21H15N3O3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-diphenylpyrazole is a drug-like molecule.
| MolName | 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-diphenylpyrazole |
| MolecularFormula | C21H15N3O3 |
| Smiles | [O-][N+](c1ccc(/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)o1)=O |
| InChI | InChI=1S/C21H15N3O3/c25-24(26)20-14-13-19(27-20)12-11-17-15-23(18-9-5-2-6-10-18)22-21(17)16-7-3-1-4-8-16/h1-15H |
| InChIK | RGHYNXDHBSCUBL-UHFFFAOYSA-N |
| TotalMolweight | 357.368 |
| Molweight | 357.368 |
| MonoisotopicMass | 357.111342 |
| CLogP | 3.4041 |
| CLogS | -5.932 |
| H Acceptors | 6 |
| TotalSurfaceArea | 280.36 |
| Relative PSA | 0.22246 |
| PolarSurfaceArea | 76.78 |
| Druglikeness | -0.53855 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| 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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