2-cyano-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
Formula:C21H17N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-cyano-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-cyano-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide |
| MolecularFormula | C21H17N5O3 |
| Smiles | N#CCC(N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2)=O |
| InChI | InChI=1S/C21H17N5O3/c22-9-8-20(27)24-23-13-16-14-26(17-4-2-1-3-5-17)25-21(16)15-6-7-18-19(12-15)29-11-10-28-18/h1-7,12-14H,8,10-11H2,(H,24,27) |
| InChIK | WPJGWQRWIBZWIN-UHFFFAOYSA-N |
| TotalMolweight | 387.398 |
| Molweight | 387.398 |
| MonoisotopicMass | 387.13314 |
| CLogP | 2.3556 |
| CLogS | -4.664 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 304.2 |
| Relative PSA | 0.28734 |
| PolarSurfaceArea | 101.53 |
| Druglikeness | -8.57 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 2-cyano-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide | 2 - 2-cyano-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
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