(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile
Formula:C26H18N4O4
Mutagenic:none
Tumorigenic:low
Reproductive Effective:low
(Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C26H18N4O4 |
| Smiles | N#C/C(/c(cc1)ccc1[N+]([O-])=O)=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C26H18N4O4/c27-16-20(18-6-9-23(10-7-18)30(31)32)14-21-17-29(22-4-2-1-3-5-22)28-26(21)19-8-11-24-25(15-19)34-13-12-33-24/h1-11,14-15,17H,12-13H2 |
| InChIK | SNXVPTZFTSRECX-UHFFFAOYSA-N |
| TotalMolweight | 450.453 |
| Molweight | 450.453 |
| MonoisotopicMass | 450.132806 |
| CLogP | 3.3088 |
| CLogS | -5.784 |
| H Acceptors | 8 |
| TotalSurfaceArea | 344.61 |
| Relative PSA | 0.23743 |
| PolarSurfaceArea | 105.89 |
| Druglikeness | -14.011 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile | 2 - (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile
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