1-[(3-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
Formula:C18H13N5O3BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(3-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide is a drug-like molecule.
| MolName | 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide |
| MolecularFormula | C18H13N5O3BrF |
| Smiles | [O-][N+](c1cn(Cc2cccc(Br)c2)nc1C(N/N=C\c(cc1)ccc1F)=O)=O |
| InChI | InChI=1S/C18H13BrFN5O3/c19-14-3-1-2-13(8-14)10-24-11-16(25(27)28)17(23-24)18(26)22-21-9-12-4-6-15(20)7-5-12/h1-9,11H,10H2,(H,22,26) |
| InChIK | HWWUHHOBJOGTNU-UHFFFAOYSA-N |
| TotalMolweight | 446.235 |
| Molweight | 446.235 |
| MonoisotopicMass | 445.018579 |
| CLogP | 2.5798 |
| CLogS | -4.91 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 297.12 |
| Relative PSA | 0.28362 |
| PolarSurfaceArea | 105.1 |
| Druglikeness | -0.98833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide | 2 - 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
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