C98H131Cl2F7N19O3+ — CID 158704820
N-[[5-[2,4-bis(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1-(oxetan-3-yl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[5-(4-piperidin-1-ylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 158704820) has the molecular formula C98H131Cl2F7N19O3+ and a molecular weight of 1827.15 g/mol. Its IUPAC name is N-[[5-[2,4-bis(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1-(oxetan-3-yl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[5-(4-piperidin-1-ylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine.
| Compound Name | N-[[5-[2,4-bis(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1-(oxetan-3-yl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[5-(4-piperidin-1-ylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine |
|---|---|
| PubChem CID | 158704820 |
| Molecular Formula | C98H131Cl2F7N19O3+ |
| Molecular Weight | 1827.15 g/mol |
| Exact Mass | 1824.99 |
| IUPAC Name | N-[[5-[2,4-bis(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(4-fluorophenyl)-1-(oxetan-3-yl)-4H-pyrazol-1-ium-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[5-(4-piperidin-1-ylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine |
| SMILES | CCCN(C)CC1C=N[N+](C2COC2)=C1c1ccc(F)cc1.CCCN(C)Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1C(F)(F)F.CCCN(C)Cc1cn[nH]c1-c1ccc(C)cc1C.CCCN(C)Cc1cn[nH]c1-c1ccc(Cl)cc1Cl.CCCN(C)Cc1cn[nH]c1-c1ccc(N2CCCCC2)cc1.CCCN(C)Cc1cn[nH]c1-c1ccc(OC)cc1OC |
| InChI | InChI=1S/C19H28N4.C17H23FN3O.C16H17F6N3.C16H23N3O2.C16H23N3.C14H17Cl2N3/c1-3-11-22(2)15-17-14-20-21-19(17)16-7-9-18(10-8-16)23-12-5-4-6-13-23;1-3-8-20(2)10-14-9-19-21(16-11-22-12-16)17(14)13-4-6-15(18)7-5-13;1-3-6-25(2)9-10-8-23-24-14(10)12-5-4-11(15(17,18)19)7-13(12)16(20,21)22;1-5-8-19(2)11-12-10-17-18-16(12)14-7-6-13(20-3)9-15(14)21-4;1-5-8-19(4)11-14-10-17-18-16(14)15-7-6-12(2)9-13(15)3;1-3-6-19(2)9-10-8-17-18-14(10)12-5-4-11(15)7-13(12)16/h7-10,14H,3-6,11-13,15H2,1-2H3,(H,20,21);4-7,9,14,16H,3,8,10-12H2,1-2H3;4-5,7-8H,3,6,9H2,1-2H3,(H,23,24);6-7,9-10H,5,8,11H2,1-4H3,(H,17,18);6-7,9-10H,5,8,11H2,1-4H3,(H,17,18);4-5,7-8H,3,6,9H2,1-2H3,(H,17,18)/q;+1;;;; |
| InChIKey | MFAGKXNOLMZVSN-UHFFFAOYSA-N |
| XLogP | 21.54 |
| TPSA | 209.14 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 129 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1827.15 |
| LogP ≤ 5 | 21.54 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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