4-bromo-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
Formula:C18H13N5O3BrF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide |
| MolecularFormula | C18H13N5O3BrF |
| Smiles | [O-][N+](c1ccc(Cn2nc(C(N/N=C\c(cc3)ccc3F)=O)c(Br)c2)cc1)=O |
| InChI | InChI=1S/C18H13BrFN5O3/c19-16-11-24(10-13-3-7-15(8-4-13)25(27)28)23-17(16)18(26)22-21-9-12-1-5-14(20)6-2-12/h1-9,11H,10H2,(H,22,26) |
| InChIK | SGLLWDSOYBTHQY-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 | -4.5683 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| 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 | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-bromo-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide | 2 - 4-bromo-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
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