C86H115F5N15O5+ — CID 158376717
3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine (PubChem CID 158376717) has the molecular formula C86H115F5N15O5+ and a molecular weight of 1533.96 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine.
| Compound Name | 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine |
|---|---|
| PubChem CID | 158376717 |
| Molecular Formula | C86H115F5N15O5+ |
| Molecular Weight | 1533.96 g/mol |
| Exact Mass | 1532.91 |
| IUPAC Name | 3-[3-(4-fluorophenyl)-4-[[methyl(propyl)amino]methyl]pyrazol-1-yl]propane-1,2-diol;N-[[5-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxetan-3-yl)pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-propylcyclopropanamine |
| SMILES | CCCN(C)CC1C=N[N+](CC2COC2)=C1c1ccc(F)cc1.CCCN(C)Cc1cn(C2COC2)nc1-c1ccc(F)cc1.CCCN(C)Cc1cn(CC(O)CO)nc1-c1ccc(F)cc1.CCCN(C)Cc1cn(CC2COC2)nc1-c1ccc(F)cc1.CCCN(Cc1cn[nH]c1-c1ccc(F)cc1)C1CC1 |
| InChI | InChI=1S/C18H25FN3O.C18H24FN3O.C17H24FN3O2.C17H22FN3O.C16H20FN3/c1-3-8-21(2)11-16-9-20-22(10-14-12-23-13-14)18(16)15-4-6-17(19)7-5-15;1-3-8-21(2)10-16-11-22(9-14-12-23-13-14)20-18(16)15-4-6-17(19)7-5-15;1-3-8-20(2)9-14-10-21(11-16(23)12-22)19-17(14)13-4-6-15(18)7-5-13;1-3-8-20(2)9-14-10-21(16-11-22-12-16)19-17(14)13-4-6-15(18)7-5-13;1-2-9-20(15-7-8-15)11-13-10-18-19-16(13)12-3-5-14(17)6-4-12/h4-7,9,14,16H,3,8,10-13H2,1-2H3;4-7,11,14H,3,8-10,12-13H2,1-2H3;4-7,10,16,22-23H,3,8-9,11-12H2,1-2H3;4-7,10,16H,3,8-9,11-12H2,1-2H3;3-6,10,15H,2,7-9,11H2,1H3,(H,18,19)/q+1;;;; |
| InChIKey | AIXQSJUDPCLSFD-UHFFFAOYSA-N |
| XLogP | 13.99 |
| TPSA | 181.86 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 111 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1533.96 |
| LogP ≤ 5 | 13.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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