1-[(4-nitrophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide
Formula:C16H13N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-nitrophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 1-[(4-nitrophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C16H13N5O3S |
| Smiles | [O-][N+](c1ccc(Cn(cc2)nc2C(N/N=C\c2cccs2)=O)cc1)=O |
| InChI | InChI=1S/C16H13N5O3S/c22-16(18-17-10-14-2-1-9-25-14)15-7-8-20(19-15)11-12-3-5-13(6-4-12)21(23)24/h1-10H,11H2,(H,18,22) |
| InChIK | SMHKVMMEEWHDRZ-UHFFFAOYSA-N |
| TotalMolweight | 355.377 |
| Molweight | 355.377 |
| MonoisotopicMass | 355.07391 |
| CLogP | 1.6204 |
| CLogS | -3.772 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 268.08 |
| Relative PSA | 0.39029 |
| PolarSurfaceArea | 133.34 |
| Druglikeness | 3.4033 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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