(E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
Formula:C31H27N4O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile |
| MolecularFormula | C31H27N4O2Cl |
| Smiles | N#C/C(/C(N1CCCCC1)=O)=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1OCc(cccc1)c1Cl |
| InChI | InChI=1S/C31H27ClN4O2/c32-29-12-6-5-9-24(29)22-38-28-15-13-23(14-16-28)30-26(21-36(34-30)27-10-3-1-4-11-27)19-25(20-33)31(37)35-17-7-2-8-18-35/h1,3-6,9-16,19,21H,2,7-8,17-18,22H2 |
| InChIK | KLXIZHGSUHWWJY-UHFFFAOYSA-N |
| TotalMolweight | 523.034 |
| Molweight | 523.034 |
| MonoisotopicMass | 522.182253 |
| CLogP | 5.5522 |
| CLogS | -6.447 |
| H Acceptors | 6 |
| TotalSurfaceArea | 409.45 |
| Relative PSA | 0.14163 |
| PolarSurfaceArea | 71.15 |
| Druglikeness | -0.34313 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile | 2 - (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
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