N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
Formula:C24H19N5O3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide |
| MolecularFormula | C24H19N5O3 |
| Smiles | O=C(c1ccncc1)N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C24H19N5O3/c30-24(17-8-10-25-11-9-17)27-26-15-19-16-29(20-4-2-1-3-5-20)28-23(19)18-6-7-21-22(14-18)32-13-12-31-21/h1-11,14-16H,12-13H2,(H,27,30) |
| InChIK | YNCPHALRGSAFFN-UHFFFAOYSA-N |
| TotalMolweight | 425.447 |
| Molweight | 425.447 |
| MonoisotopicMass | 425.14879 |
| CLogP | 3.0985 |
| CLogS | -4.621 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 327.25 |
| Relative PSA | 0.25919 |
| PolarSurfaceArea | 90.63 |
| Druglikeness | -1.3275 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide | 2 - N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
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