(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enethioamide
Formula:C19H13N4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enethioamide is a drug-like molecule.
| MolName | (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enethioamide |
| MolecularFormula | C19H13N4ClS |
| Smiles | NC(/C(/C#N)=C/c1cn(-c2ccccc2)nc1-c(cc1)ccc1Cl)=S |
| InChI | InChI=1S/C19H13ClN4S/c20-16-8-6-13(7-9-16)18-15(10-14(11-21)19(22)25)12-24(23-18)17-4-2-1-3-5-17/h1-10,12H,(H2,22,25) |
| InChIK | AQHFVKYGPNPYEI-UHFFFAOYSA-N |
| TotalMolweight | 364.859 |
| Molweight | 364.859 |
| MonoisotopicMass | 364.054943 |
| CLogP | 2.9261 |
| CLogS | -5.533 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 283.81 |
| Relative PSA | 0.2631 |
| PolarSurfaceArea | 99.72 |
| Druglikeness | -1.9017 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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