(3Z)-2-amino-4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile
Formula:C28H20N6
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(3Z)-2-amino-4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile is not a drug-like molecule.
| MolName | (3Z)-2-amino-4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile |
| MolecularFormula | C28H20N6 |
| Smiles | NC(/C(/C#N)=C/c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1)=C(C#N)C#N |
| InChI | InChI=1S/C28H20N6/c29-17-23(28(32)24(18-30)19-31)15-20-11-13-25(14-12-20)34-27(22-9-5-2-6-10-22)16-26(33-34)21-7-3-1-4-8-21/h1-15,27H,16,32H2/t27-/m0/s1 |
| InChIK | VJCQTAUDSFWLJZ-MHZLTWQESA-N |
| TotalMolweight | 440.509 |
| Molweight | 440.509 |
| MonoisotopicMass | 440.174944 |
| CLogP | 5.2543 |
| CLogS | -6.468 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 360.09 |
| Relative PSA | 0.1972 |
| PolarSurfaceArea | 112.99 |
| Druglikeness | -5.531 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 8 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (3Z)-2-amino-4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile | 2 - (3Z)-2-amino-4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile
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