(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide
Formula:C20H21N4OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide |
| MolecularFormula | C20H21N4OCl |
| Smiles | N#C/C(/C(NC1CCCCCC1)=O)=C\c1c(-c(cc2)ccc2Cl)[nH]nc1 |
| InChI | InChI=1S/C20H21ClN4O/c21-17-9-7-14(8-10-17)19-16(13-23-25-19)11-15(12-22)20(26)24-18-5-3-1-2-4-6-18/h7-11,13,18H,1-6H2,(H,23,25)(H,24,26) |
| InChIK | CTINWIYZXXZCGJ-UHFFFAOYSA-N |
| TotalMolweight | 368.867 |
| Molweight | 368.867 |
| MonoisotopicMass | 368.140388 |
| CLogP | 3.4271 |
| CLogS | -5.194 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 293.96 |
| Relative PSA | 0.21438 |
| PolarSurfaceArea | 81.57 |
| Druglikeness | -3.761 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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