(E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
Formula:C32H27N6O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide |
| MolecularFormula | C32H27N6O2Cl |
| Smiles | N#C/C(/C(NCCCn1cncc1)=O)=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1OCc(cccc1)c1Cl |
| InChI | InChI=1S/C32H27ClN6O2/c33-30-10-5-4-7-25(30)22-41-29-13-11-24(12-14-29)31-27(21-39(37-31)28-8-2-1-3-9-28)19-26(20-34)32(40)36-15-6-17-38-18-16-35-23-38/h1-5,7-14,16,18-19,21,23H,6,15,17,22H2,(H,36,40) |
| InChIK | IPTGNIVQDOKJKG-UHFFFAOYSA-N |
| TotalMolweight | 563.059 |
| Molweight | 563.059 |
| MonoisotopicMass | 562.188401 |
| CLogP | 4.2448 |
| CLogS | -5.538 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 444.31 |
| Relative PSA | 0.18847 |
| PolarSurfaceArea | 97.76 |
| Druglikeness | 2.874 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53659 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 11 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide | 2 - (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
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