3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[c]pyrazol-1-yl]propanenitrile
Formula:C16H15N3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[c]pyrazol-1-yl]propanenitrile is a drug-like molecule.
| MolName | 3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[c]pyrazol-1-yl]propanenitrile |
| MolecularFormula | C16H15N3 |
| Smiles | N#CCCn1ncc(CC2)c1/C2=C/c1ccccc1 |
| InChI | InChI=1S/C16H15N3/c17-9-4-10-19-16-14(7-8-15(16)12-18-19)11-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-8,10H2 |
| InChIK | QJMJGFCRSBZUPJ-UHFFFAOYSA-N |
| TotalMolweight | 249.316 |
| Molweight | 249.316 |
| MonoisotopicMass | 249.126597 |
| CLogP | 2.0435 |
| CLogS | -3.014 |
| H Acceptors | 3 |
| TotalSurfaceArea | 208.94 |
| Relative PSA | 0.15028 |
| PolarSurfaceArea | 41.61 |
| Druglikeness | -3.3112 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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