5-amino-3-[(Z)-2-anthracen-9-yl-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
Formula:C27H17N5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-amino-3-[(Z)-2-anthracen-9-yl-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is a drug-like molecule.
| MolName | 5-amino-3-[(Z)-2-anthracen-9-yl-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile |
| MolecularFormula | C27H17N5 |
| Smiles | Nc(n(-c1ccccc1)nc1/C(/C#N)=C/c2c(cccc3)c3cc3ccccc23)c1C#N |
| InChI | InChI=1S/C27H17N5/c28-16-20(26-25(17-29)27(30)32(31-26)21-10-2-1-3-11-21)15-24-22-12-6-4-8-18(22)14-19-9-5-7-13-23(19)24/h1-15H,30H2 |
| InChIK | HSUXKIKZYAKWEC-UHFFFAOYSA-N |
| TotalMolweight | 411.467 |
| Molweight | 411.467 |
| MonoisotopicMass | 411.148395 |
| CLogP | 4.4539 |
| CLogS | -7.974 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 326.59 |
| Relative PSA | 0.18442 |
| PolarSurfaceArea | 91.42 |
| Druglikeness | -1.3371 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 1 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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