5-amino-3-[(Z)-2-(2-chloro-5-nitrophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
Formula:C19H11N6O2Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
5-amino-3-[(Z)-2-(2-chloro-5-nitrophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is a drug-like molecule.
| MolName | 5-amino-3-[(Z)-2-(2-chloro-5-nitrophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile |
| MolecularFormula | C19H11N6O2Cl |
| Smiles | Nc(n(-c1ccccc1)nc1/C(/C#N)=C/c(cc(cc2)[N+]([O-])=O)c2Cl)c1C#N |
| InChI | InChI=1S/C19H11ClN6O2/c20-17-7-6-15(26(27)28)9-12(17)8-13(10-21)18-16(11-22)19(23)25(24-18)14-4-2-1-3-5-14/h1-9H,23H2 |
| InChIK | GDQXUQORWQBHNQ-UHFFFAOYSA-N |
| TotalMolweight | 390.789 |
| Molweight | 390.789 |
| MonoisotopicMass | 390.063201 |
| CLogP | 1.7495 |
| CLogS | -5.958 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 296.48 |
| Relative PSA | 0.30575 |
| PolarSurfaceArea | 137.24 |
| Druglikeness | -6.4469 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-amino-3-[(Z)-2-(2-chloro-5-nitrophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile | 2 - 5-amino-3-[(Z)-2-(2-chloro-5-nitrophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off