4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-pyridin-2-ylmethylideneamino]pyrazole-3-carboxamide
Formula:C17H13N6O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-pyridin-2-ylmethylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-pyridin-2-ylmethylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C17H13N6O3Br |
| Smiles | [O-][N+](c1ccc(Cn2nc(C(N/N=C\c3ncccc3)=O)c(Br)c2)cc1)=O |
| InChI | InChI=1S/C17H13BrN6O3/c18-15-11-23(10-12-4-6-14(7-5-12)24(26)27)22-16(15)17(25)21-20-9-13-3-1-2-8-19-13/h1-9,11H,10H2,(H,21,25) |
| InChIK | KONDCUGJAGXCRB-UHFFFAOYSA-N |
| TotalMolweight | 429.233 |
| Molweight | 429.233 |
| MonoisotopicMass | 428.02325 |
| CLogP | 1.5321 |
| CLogS | -3.825 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 289.53 |
| Relative PSA | 0.32895 |
| PolarSurfaceArea | 117.99 |
| Druglikeness | -3.2283 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| 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 | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-pyridin-2-ylmethylideneamino]pyrazole-3-carboxamide | 2 - 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-pyridin-2-ylmethylideneamino]pyrazole-3-carboxamide
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