1-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-dihydropyrazol-2-yl]-2-chloroethanone
Formula:C17H13N2OBrClF
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-dihydropyrazol-2-yl]-2-chloroethanone is a drug-like molecule.
| MolName | 1-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-dihydropyrazol-2-yl]-2-chloroethanone |
| MolecularFormula | C17H13N2OBrClF |
| Smiles | O=C(CCl)N1NC(c(cc2)ccc2Br)=C[C@@H]1c(cc1)ccc1F |
| InChI | InChI=1S/C17H13BrClFN2O/c18-13-5-1-11(2-6-13)15-9-16(22(21-15)17(23)10-19)12-3-7-14(20)8-4-12/h1-9,16,21H,10H2/t16-/m0/s1 |
| InChIK | QAAIXBNGKMQARY-INIZCTEOSA-N |
| TotalMolweight | 395.658 |
| Molweight | 395.658 |
| MonoisotopicMass | 393.988379 |
| CLogP | 3.1029 |
| CLogS | -4.552 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 250.4 |
| Relative PSA | 0.11202 |
| PolarSurfaceArea | 32.34 |
| Druglikeness | -0.41213 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon | this enantiomer |
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1 - 1-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-dihydropyrazol-2-yl]-2-chloroethanone | 2 - 1-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-dihydropyrazol-2-yl]-2-chloroethanone
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