5-amino-3-[(Z)-2-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
Formula:C31H27N7O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-amino-3-[(Z)-2-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is not a drug-like molecule.
| MolName | 5-amino-3-[(Z)-2-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile |
| MolecularFormula | C31H27N7O2 |
| Smiles | Nc(n(-c1ccccc1)nc1/C(/C#N)=C/c(cc2)cc([N+]([O-])=O)c2N2CCC(Cc3ccccc3)CC2)c1C#N |
| InChI | InChI=1S/C31H27N7O2/c32-20-25(30-27(21-33)31(34)37(35-30)26-9-5-2-6-10-26)18-24-11-12-28(29(19-24)38(39)40)36-15-13-23(14-16-36)17-22-7-3-1-4-8-22/h1-12,18-19,23H,13-17,34H2 |
| InChIK | WTMXQQMFXBZRIM-UHFFFAOYSA-N |
| TotalMolweight | 529.602 |
| Molweight | 529.602 |
| MonoisotopicMass | 529.222623 |
| CLogP | 3.6877 |
| CLogS | -7.509 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 418.92 |
| Relative PSA | 0.22486 |
| PolarSurfaceArea | 140.48 |
| Druglikeness | -3.2557 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-amino-3-[(Z)-2-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile | 2 - 5-amino-3-[(Z)-2-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
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