5-(1-adamantyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
Formula:C21H22N4OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-(1-adamantyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 5-(1-adamantyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide |
| MolecularFormula | C21H22N4OCl2 |
| Smiles | O=C(c1n[nH]c(C2(CC(C3)C4)CC4CC3C2)c1)N/N=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C21H22Cl2N4O/c22-16-2-1-15(17(23)6-16)11-24-27-20(28)18-7-19(26-25-18)21-8-12-3-13(9-21)5-14(4-12)10-21/h1-2,6-7,11-14H,3-5,8-10H2,(H,25,26)(H,27,28) |
| InChIK | MQYBBUSRKDICPP-UHFFFAOYSA-N |
| TotalMolweight | 417.339 |
| Molweight | 417.339 |
| MonoisotopicMass | 416.117065 |
| CLogP | 4.5455 |
| CLogS | -6.522 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 296.13 |
| Relative PSA | 0.20589 |
| PolarSurfaceArea | 70.14 |
| Druglikeness | 6.1783 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 5-(1-adamantyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide | 2 - 5-(1-adamantyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
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