N-[(Z)-anthracen-9-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
Formula:C26H19N5O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-anthracen-9-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-anthracen-9-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide |
| MolecularFormula | C26H19N5O3 |
| Smiles | [O-][N+](c1ccc(Cn(cc2)nc2C(N/N=C\c2c(cccc3)c3cc3ccccc23)=O)cc1)=O |
| InChI | InChI=1S/C26H19N5O3/c32-26(25-13-14-30(29-25)17-18-9-11-21(12-10-18)31(33)34)28-27-16-24-22-7-3-1-5-19(22)15-20-6-2-4-8-23(20)24/h1-16H,17H2,(H,28,32) |
| InChIK | OJZPMSHRFCTOGQ-UHFFFAOYSA-N |
| TotalMolweight | 449.469 |
| Molweight | 449.469 |
| MonoisotopicMass | 449.14879 |
| CLogP | 4.1426 |
| CLogS | -6.974 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 341.34 |
| Relative PSA | 0.24688 |
| PolarSurfaceArea | 105.1 |
| Druglikeness | 2.0767 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 2 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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