(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
Formula:C31H28N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide |
| MolecularFormula | C31H28N4O3 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C31H28N4O3/c32-19-25(31(36)33-20-29-12-7-17-37-29)18-26-21-35(27-10-5-2-6-11-27)34-30(26)24-13-15-28(16-14-24)38-22-23-8-3-1-4-9-23/h1-6,8-11,13-16,18,21,29H,7,12,17,20,22H2,(H,33,36)/t29-/m1/s1 |
| InChIK | PMMBBBZYAGCBMG-GDLZYMKVSA-N |
| TotalMolweight | 504.588 |
| Molweight | 504.588 |
| MonoisotopicMass | 504.216141 |
| CLogP | 3.8465 |
| CLogS | -5.802 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 403.93 |
| Relative PSA | 0.1879 |
| PolarSurfaceArea | 89.17 |
| Druglikeness | -0.62766 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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1 - (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide | 2 - (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
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