5-amino-3-[(E)-2-(2-chlorophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
Formula:C19H12N5Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
5-amino-3-[(E)-2-(2-chlorophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is a drug-like molecule.
| MolName | 5-amino-3-[(E)-2-(2-chlorophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile |
| MolecularFormula | C19H12N5Cl |
| Smiles | Nc(n(-c1ccccc1)nc1/C(/C#N)=C\c(cccc2)c2Cl)c1C#N |
| InChI | InChI=1S/C19H12ClN5/c20-17-9-5-4-6-13(17)10-14(11-21)18-16(12-22)19(23)25(24-18)15-7-2-1-3-8-15/h1-10H,23H2 |
| InChIK | DIHLHELCZHGLLA-UHFFFAOYSA-N |
| TotalMolweight | 345.792 |
| Molweight | 345.792 |
| MonoisotopicMass | 345.078122 |
| CLogP | 2.6711 |
| CLogS | -5.498 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 272.81 |
| Relative PSA | 0.22078 |
| PolarSurfaceArea | 91.42 |
| Druglikeness | -1.2952 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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