3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
Formula:C21H13N5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile is a drug-like molecule.
| MolName | 3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile |
| MolecularFormula | C21H13N5S |
| Smiles | N#C/C(/c(c(C#N)c1-n2cccc2)nn1-c1ccccc1)=C\c1cccs1 |
| InChI | InChI=1S/C21H13N5S/c22-14-16(13-18-9-6-12-27-18)20-19(15-23)21(25-10-4-5-11-25)26(24-20)17-7-2-1-3-8-17/h1-13H |
| InChIK | RWWROWXISRTTTI-UHFFFAOYSA-N |
| TotalMolweight | 367.435 |
| Molweight | 367.435 |
| MonoisotopicMass | 367.089165 |
| CLogP | 3.8825 |
| CLogS | -5.599 |
| H Acceptors | 5 |
| TotalSurfaceArea | 293.77 |
| Relative PSA | 0.24574 |
| PolarSurfaceArea | 98.57 |
| Druglikeness | 0.46268 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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