[4-bromo-2-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
Formula:C24H17N4O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate |
| MolecularFormula | C24H17N4O4Br |
| Smiles | O=C(/C=C/c1ccco1)Oc(cc1)c(/C=N\NC(c2cc(-c3ccccc3)n[nH]2)=O)cc1Br |
| InChI | InChI=1S/C24H17BrN4O4/c25-18-8-10-22(33-23(30)11-9-19-7-4-12-32-19)17(13-18)15-26-29-24(31)21-14-20(27-28-21)16-5-2-1-3-6-16/h1-15H,(H,27,28)(H,29,31) |
| InChIK | JDDXELHRDAQLBY-UHFFFAOYSA-N |
| TotalMolweight | 505.327 |
| Molweight | 505.327 |
| MonoisotopicMass | 504.043317 |
| CLogP | 4.573 |
| CLogS | -6.452 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 357.41 |
| Relative PSA | 0.27453 |
| PolarSurfaceArea | 109.58 |
| Druglikeness | 1.0608 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate | 2 - [4-bromo-2-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
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