N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
Formula:C19H14N5O3Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide |
| MolecularFormula | C19H14N5O3Br |
| Smiles | [O-][N+](c1cccc(-c2n[nH]c(C(N/N=C\C(\Br)=C\c3ccccc3)=O)c2)c1)=O |
| InChI | InChI=1S/C19H14BrN5O3/c20-15(9-13-5-2-1-3-6-13)12-21-24-19(26)18-11-17(22-23-18)14-7-4-8-16(10-14)25(27)28/h1-12H,(H,22,23)(H,24,26) |
| InChIK | VYTRYNYGXIBJGV-UHFFFAOYSA-N |
| TotalMolweight | 440.256 |
| Molweight | 440.256 |
| MonoisotopicMass | 439.028001 |
| CLogP | 2.5887 |
| CLogS | -5.681 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 302.09 |
| Relative PSA | 0.30253 |
| PolarSurfaceArea | 115.96 |
| Druglikeness | -4.8533 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide | 2 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
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