2-[(Z)-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoate
Formula:C16H11N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoate is a drug-like molecule.
| MolName | 2-[(Z)-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoate |
| MolecularFormula | C16H11N4O3S |
| Smiles | [O-]C(c1c(/C=N\NC(c2n[nH]c(-c3cccs3)c2)=O)cccc1)=O |
| InChI | InChI=1S/C16H12N4O3S/c21-15(13-8-12(18-19-13)14-6-3-7-24-14)20-17-9-10-4-1-2-5-11(10)16(22)23/h1-9H,(H,18,19)(H,20,21)(H,22,23)/p-1 |
| InChIK | SDVVHLCKDCXENP-UHFFFAOYSA-M |
| TotalMolweight | 339.354 |
| Molweight | 339.354 |
| MonoisotopicMass | 339.055186 |
| CLogP | 0.332 |
| CLogS | -4.03 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 256.3 |
| Relative PSA | 0.42392 |
| PolarSurfaceArea | 138.51 |
| Druglikeness | 7.5617 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| 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 - 2-[(Z)-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoate | 2 - 2-[(Z)-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoate
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