5-amino-3-[(Z)-2-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
Formula:C27H27N7O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-amino-3-[(Z)-2-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is a drug-like molecule.
| MolName | 5-amino-3-[(Z)-2-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile |
| MolecularFormula | C27H27N7O3 |
| Smiles | Nc(n(CCO)nc1/C(/C#N)=C/c(cc2)cc([N+]([O-])=O)c2N2CCC(Cc3ccccc3)CC2)c1C#N |
| InChI | InChI=1S/C27H27N7O3/c28-17-22(26-23(18-29)27(30)33(31-26)12-13-35)15-21-6-7-24(25(16-21)34(36)37)32-10-8-20(9-11-32)14-19-4-2-1-3-5-19/h1-7,15-16,20,35H,8-14,30H2 |
| InChIK | NOKFIGBKERJXSY-UHFFFAOYSA-N |
| TotalMolweight | 497.557 |
| Molweight | 497.557 |
| MonoisotopicMass | 497.217538 |
| CLogP | 1.9105 |
| CLogS | -6.039 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 393.03 |
| Relative PSA | 0.27301 |
| PolarSurfaceArea | 160.71 |
| Druglikeness | -3.2324 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| 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-(2-hydroxyethyl)pyrazole-4-carbonitrile | 2 - 5-amino-3-[(Z)-2-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
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