(E)-3-(4-nitrophenyl)-1-pyrazol-1-ylprop-2-en-1-one
Formula:C12H9N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitrophenyl)-1-pyrazol-1-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-1-pyrazol-1-ylprop-2-en-1-one |
| MolecularFormula | C12H9N3O3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(n2nccc2)=O)cc1)=O |
| InChI | InChI=1S/C12H9N3O3/c16-12(14-9-1-8-13-14)7-4-10-2-5-11(6-3-10)15(17)18/h1-9H |
| InChIK | IVCPOTMUQPGQHQ-UHFFFAOYSA-N |
| TotalMolweight | 243.221 |
| Molweight | 243.221 |
| MonoisotopicMass | 243.064392 |
| CLogP | 0.6025 |
| CLogS | -2.803 |
| H Acceptors | 6 |
| TotalSurfaceArea | 188.9 |
| Relative PSA | 0.32451 |
| PolarSurfaceArea | 80.71 |
| Druglikeness | -2.6002 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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