3-(4-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde
Formula:C16H11N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde is a drug-like molecule.
| MolName | 3-(4-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde |
| MolecularFormula | C16H11N3O3 |
| Smiles | [O-][N+](c(cc1)ccc1-c(c(C=O)c1)nn1-c1ccccc1)=O |
| InChI | InChI=1S/C16H11N3O3/c20-11-13-10-18(14-4-2-1-3-5-14)17-16(13)12-6-8-15(9-7-12)19(21)22/h1-11H |
| InChIK | CUVWNYMQNJNFGB-UHFFFAOYSA-N |
| TotalMolweight | 293.281 |
| Molweight | 293.281 |
| MonoisotopicMass | 293.080042 |
| CLogP | 1.5903 |
| CLogS | -3.913 |
| H Acceptors | 6 |
| TotalSurfaceArea | 223.95 |
| Relative PSA | 0.27372 |
| PolarSurfaceArea | 80.71 |
| Druglikeness | -4.9263 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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