(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
Formula:C25H18N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile |
| MolecularFormula | C25H18N4O2 |
| Smiles | N#C/C(/c1ncccc1)=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C25H18N4O2/c26-16-19(22-8-4-5-11-27-22)14-20-17-29(21-6-2-1-3-7-21)28-25(20)18-9-10-23-24(15-18)31-13-12-30-23/h1-11,14-15,17H,12-13H2 |
| InChIK | SADOHPTVHIDREZ-UHFFFAOYSA-N |
| TotalMolweight | 406.444 |
| Molweight | 406.444 |
| MonoisotopicMass | 406.142976 |
| CLogP | 3.2835 |
| CLogS | -4.553 |
| H Acceptors | 6 |
| TotalSurfaceArea | 319.7 |
| Relative PSA | 0.19509 |
| PolarSurfaceArea | 72.96 |
| Druglikeness | -8.9308 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile | 2 - (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
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