(E)-2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile
Formula:C31H23N5
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile |
| MolecularFormula | C31H23N5 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1 |
| InChI | InChI=1S/C31H23N5/c32-21-25(31-33-27-13-7-8-14-28(27)34-31)19-22-15-17-26(18-16-22)36-30(24-11-5-2-6-12-24)20-29(35-36)23-9-3-1-4-10-23/h1-19,30H,20H2,(H,33,34)/t30-/m0/s1 |
| InChIK | JPIKBXUHKUNOIU-PMERELPUSA-N |
| TotalMolweight | 465.559 |
| Molweight | 465.559 |
| MonoisotopicMass | 465.195345 |
| CLogP | 6.2841 |
| CLogS | -6.057 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 367.92 |
| Relative PSA | 0.14563 |
| PolarSurfaceArea | 68.07 |
| Druglikeness | -1.1791 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile
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