benzotriazol-1-yl-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methanone
Formula:C22H14N6O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
benzotriazol-1-yl-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methanone is a drug-like molecule.
| MolName | benzotriazol-1-yl-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methanone |
| MolecularFormula | C22H14N6O3 |
| Smiles | [O-][N+](c(cc1)ccc1-c(c(C(n1nnc2c1cccc2)=O)c1)nn1-c1ccccc1)=O |
| InChI | InChI=1S/C22H14N6O3/c29-22(27-20-9-5-4-8-19(20)23-25-27)18-14-26(16-6-2-1-3-7-16)24-21(18)15-10-12-17(13-11-15)28(30)31/h1-14H |
| InChIK | WGABTRCGPJJPMK-UHFFFAOYSA-N |
| TotalMolweight | 410.392 |
| Molweight | 410.392 |
| MonoisotopicMass | 410.112739 |
| CLogP | 2.5582 |
| CLogS | -6.233 |
| H Acceptors | 9 |
| TotalSurfaceArea | 303.24 |
| Relative PSA | 0.29716 |
| PolarSurfaceArea | 111.42 |
| Druglikeness | -5.581 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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