1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-oxochromen-3-yl)methylideneamino]pyrazole-3-carboxamide
Formula:C21H15N4O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-oxochromen-3-yl)methylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-oxochromen-3-yl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C21H15N4O3Cl |
| Smiles | O=C(c1nn(Cc(cc2)ccc2Cl)cc1)N/N=C\C1=COc(cccc2)c2C1=O |
| InChI | InChI=1S/C21H15ClN4O3/c22-16-7-5-14(6-8-16)12-26-10-9-18(25-26)21(28)24-23-11-15-13-29-19-4-2-1-3-17(19)20(15)27/h1-11,13H,12H2,(H,24,28) |
| InChIK | COZYCGILKQBKJB-UHFFFAOYSA-N |
| TotalMolweight | 406.828 |
| Molweight | 406.828 |
| MonoisotopicMass | 406.083268 |
| CLogP | 2.3988 |
| CLogS | -4.588 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 302.85 |
| Relative PSA | 0.25389 |
| PolarSurfaceArea | 85.58 |
| Druglikeness | 7.3244 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| 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 | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-oxochromen-3-yl)methylideneamino]pyrazole-3-carboxamide | 2 - 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-oxochromen-3-yl)methylideneamino]pyrazole-3-carboxamide
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