(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
Formula:C27H22N3OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one |
| MolecularFormula | C27H22N3OCl |
| Smiles | O=C(/C=C/c1cn(-c2ccccc2)nc1-c(cc1)ccc1Cl)N(CC1)Cc2c1cccc2 |
| InChI | InChI=1S/C27H22ClN3O/c28-24-13-10-21(11-14-24)27-23(19-31(29-27)25-8-2-1-3-9-25)12-15-26(32)30-17-16-20-6-4-5-7-22(20)18-30/h1-15,19H,16-18H2 |
| InChIK | HPCBEBPXWDVCSP-UHFFFAOYSA-N |
| TotalMolweight | 439.945 |
| Molweight | 439.945 |
| MonoisotopicMass | 439.145139 |
| CLogP | 4.733 |
| CLogS | -5.55 |
| H Acceptors | 4 |
| TotalSurfaceArea | 338.25 |
| Relative PSA | 0.10179 |
| PolarSurfaceArea | 38.13 |
| Druglikeness | 4.2583 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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