(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1,3-diphenylpyrazol-4-yl)methanimine
Formula:C27H27N5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1,3-diphenylpyrazol-4-yl)methanimine is a drug-like molecule.
| MolName | (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1,3-diphenylpyrazol-4-yl)methanimine |
| MolecularFormula | C27H27N5Cl |
| Smiles | Clc1ccc(C[NH+](CC2)CCN2/N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 |
| InChI | InChI=1S/C27H26ClN5/c28-25-13-11-22(12-14-25)20-31-15-17-32(18-16-31)29-19-24-21-33(26-9-5-2-6-10-26)30-27(24)23-7-3-1-4-8-23/h1-14,19,21H,15-18,20H2/p+1 |
| InChIK | NMCQCFMAGKGEJE-UHFFFAOYSA-O |
| TotalMolweight | 456.999 |
| Molweight | 456.999 |
| MonoisotopicMass | 456.195497 |
| CLogP | 2.4343 |
| CLogS | -4.905 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 370.62 |
| Relative PSA | 0.13623 |
| PolarSurfaceArea | 37.86 |
| Druglikeness | 4.3234 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| Symmetricatoms | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1,3-diphenylpyrazol-4-yl)methanimine | 2 - (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1,3-diphenylpyrazol-4-yl)methanimine
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