5-amino-3-[(E)-1-cyano-2-naphthalen-1-ylethenyl]-1-phenylpyrazole-4-carbonitrile
Formula:C23H15N5
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
5-amino-3-[(E)-1-cyano-2-naphthalen-1-ylethenyl]-1-phenylpyrazole-4-carbonitrile is a drug-like molecule.
| MolName | 5-amino-3-[(E)-1-cyano-2-naphthalen-1-ylethenyl]-1-phenylpyrazole-4-carbonitrile |
| MolecularFormula | C23H15N5 |
| Smiles | Nc(n(-c1ccccc1)nc1/C(/C#N)=C\c2cccc3ccccc23)c1C#N |
| InChI | InChI=1S/C23H15N5/c24-14-18(13-17-9-6-8-16-7-4-5-12-20(16)17)22-21(15-25)23(26)28(27-22)19-10-2-1-3-11-19/h1-13H,26H2 |
| InChIK | LLXGRTGGOUAVLP-UHFFFAOYSA-N |
| TotalMolweight | 361.407 |
| Molweight | 361.407 |
| MonoisotopicMass | 361.132745 |
| CLogP | 3.2595 |
| CLogS | -6.368 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 291.99 |
| Relative PSA | 0.20627 |
| PolarSurfaceArea | 91.42 |
| Druglikeness | -1.3371 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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