[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate
Formula:C20H16N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate is a drug-like molecule.
| MolName | [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate |
| MolecularFormula | C20H16N4O3S |
| Smiles | C=C([C@@H](C(COC(c1cc(-c2cccs2)nn1-c1ccccc1)=O)=O)C#N)N |
| InChI | InChI=1S/C20H16N4O3S/c1-13(22)15(11-21)18(25)12-27-20(26)17-10-16(19-8-5-9-28-19)23-24(17)14-6-3-2-4-7-14/h2-10,15H,1,12,22H2/t15-/m0/s1 |
| InChIK | GPCCNDVNMHOHLI-HNNXBMFYSA-N |
| TotalMolweight | 392.438 |
| Molweight | 392.438 |
| MonoisotopicMass | 392.094311 |
| CLogP | 1.9995 |
| CLogS | -4.231 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 301.42 |
| Relative PSA | 0.34208 |
| PolarSurfaceArea | 139.24 |
| Druglikeness | -0.27405 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate | 2 - [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate
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