3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
Formula:C22H17N5O
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is a drug-like molecule.
| MolName | 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide |
| MolecularFormula | C22H17N5O |
| Smiles | O=C(c1cc(-c2ccc(CC3)c4c3cccc24)n[nH]1)N/N=C\c1ncccc1 |
| InChI | InChI=1S/C22H17N5O/c28-22(27-24-13-16-5-1-2-11-23-16)20-12-19(25-26-20)17-10-9-15-8-7-14-4-3-6-18(17)21(14)15/h1-6,9-13H,7-8H2,(H,25,26)(H,27,28) |
| InChIK | KRJSTSLSDSCEOL-UHFFFAOYSA-N |
| TotalMolweight | 367.411 |
| Molweight | 367.411 |
| MonoisotopicMass | 367.14331 |
| CLogP | 3.6197 |
| CLogS | -5.483 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 282.46 |
| Relative PSA | 0.25469 |
| PolarSurfaceArea | 83.03 |
| Druglikeness | 4.4816 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide | 2 - 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
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