3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
Formula:C24H17N4OF3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide is not a drug-like molecule.
| MolName | 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide |
| MolecularFormula | C24H17N4OF3 |
| Smiles | O=C(c1cc(-c2ccc(CC3)c4c3cccc24)n[nH]1)N/N=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C24H17F3N4O/c25-24(26,27)17-9-4-14(5-10-17)13-28-31-23(32)21-12-20(29-30-21)18-11-8-16-7-6-15-2-1-3-19(18)22(15)16/h1-5,8-13H,6-7H2,(H,29,30)(H,31,32) |
| InChIK | UGTIHBGBMGAXBZ-UHFFFAOYSA-N |
| TotalMolweight | 434.42 |
| Molweight | 434.42 |
| MonoisotopicMass | 434.135445 |
| CLogP | 5.4149 |
| CLogS | -7.032 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 313.16 |
| Relative PSA | 0.19469 |
| PolarSurfaceArea | 70.14 |
| Druglikeness | -2.7084 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide | 2 - 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
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