1-[(4-bromophenyl)methyl]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
Formula:C18H12N5O3BrCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-bromophenyl)methyl]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide is a drug-like molecule.
| MolName | 1-[(4-bromophenyl)methyl]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide |
| MolecularFormula | C18H12N5O3BrCl2 |
| Smiles | [O-][N+](c1cn(Cc(cc2)ccc2Br)nc1C(N/N=C\c(cc1)cc(Cl)c1Cl)=O)=O |
| InChI | InChI=1S/C18H12BrCl2N5O3/c19-13-4-1-11(2-5-13)9-25-10-16(26(28)29)17(24-25)18(27)23-22-8-12-3-6-14(20)15(21)7-12/h1-8,10H,9H2,(H,23,27) |
| InChIK | JEJVUIXNTAFZRA-UHFFFAOYSA-N |
| TotalMolweight | 497.135 |
| Molweight | 497.135 |
| MonoisotopicMass | 494.950055 |
| CLogP | 3.691 |
| CLogS | -6.068 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 321.61 |
| Relative PSA | 0.26203 |
| PolarSurfaceArea | 105.1 |
| Druglikeness | 0.3703 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| 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-[(4-bromophenyl)methyl]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide | 2 - 1-[(4-bromophenyl)methyl]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
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