5-(5-bromothiophen-2-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
Formula:C17H13N4OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-(5-bromothiophen-2-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 5-(5-bromothiophen-2-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide |
| MolecularFormula | C17H13N4OBrS |
| Smiles | O=C(c1n[nH]c(-c(s2)ccc2Br)c1)N/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C17H13BrN4OS/c18-16-9-8-15(24-16)13-11-14(21-20-13)17(23)22-19-10-4-7-12-5-2-1-3-6-12/h1-11H,(H,20,21)(H,22,23) |
| InChIK | CTNRMOGXPQACJN-UHFFFAOYSA-N |
| TotalMolweight | 401.287 |
| Molweight | 401.287 |
| MonoisotopicMass | 399.999342 |
| CLogP | 3.8711 |
| CLogS | -5.16 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 276.15 |
| Relative PSA | 0.29451 |
| PolarSurfaceArea | 98.38 |
| Druglikeness | 3.6447 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 5-(5-bromothiophen-2-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide | 2 - 5-(5-bromothiophen-2-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
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