(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
Formula:C25H16N5O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C25H16N5O3Cl |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1Cl |
| InChI | InChI=1S/C25H16ClN5O3/c26-20-8-6-17(7-9-20)24-19(16-30(29-24)22-4-2-1-3-5-22)14-18(15-27)25(32)28-21-10-12-23(13-11-21)31(33)34/h1-14,16H,(H,28,32) |
| InChIK | GRBNDIOJJYMBTO-UHFFFAOYSA-N |
| TotalMolweight | 469.887 |
| Molweight | 469.887 |
| MonoisotopicMass | 469.094167 |
| CLogP | 3.5917 |
| CLogS | -6.479 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 355.22 |
| Relative PSA | 0.243 |
| PolarSurfaceArea | 116.53 |
| Druglikeness | -4.5579 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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