N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
Formula:C19H15N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide |
| MolecularFormula | C19H15N5O5 |
| Smiles | [O-][N+](c1ccc(Cn(cc2)nc2C(N/N=C\c(cc2)cc3c2OCO3)=O)cc1)=O |
| InChI | InChI=1S/C19H15N5O5/c25-19(21-20-10-14-3-6-17-18(9-14)29-12-28-17)16-7-8-23(22-16)11-13-1-4-15(5-2-13)24(26)27/h1-10H,11-12H2,(H,21,25) |
| InChIK | DDSXACUYCIZIGJ-UHFFFAOYSA-N |
| TotalMolweight | 393.358 |
| Molweight | 393.358 |
| MonoisotopicMass | 393.10732 |
| CLogP | 1.8652 |
| CLogS | -4.473 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 292.4 |
| Relative PSA | 0.3566 |
| PolarSurfaceArea | 123.56 |
| Druglikeness | 1.9422 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
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