N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
Formula:C17H13N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide |
| MolecularFormula | C17H13N5O3S |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(c2n[nH]c(-c3cccs3)c2)=O)cccc1)=O |
| InChI | InChI=1S/C17H13N5O3S/c23-17(14-11-13(19-20-14)16-8-4-10-26-16)21-18-9-3-6-12-5-1-2-7-15(12)22(24)25/h1-11H,(H,19,20)(H,21,23) |
| InChIK | NUQRVDCXBVGBML-UHFFFAOYSA-N |
| TotalMolweight | 367.388 |
| Molweight | 367.388 |
| MonoisotopicMass | 367.07391 |
| CLogP | 2.0196 |
| CLogS | -4.769 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 281.19 |
| Relative PSA | 0.39742 |
| PolarSurfaceArea | 144.2 |
| Druglikeness | 2.4628 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide | 2 - N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
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