C77H94Cl3F5N18O — CID 159942457
N-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(3,5-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[4-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylpropan-1-amine;2-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile (PubChem CID 159942457) has the molecular formula C77H94Cl3F5N18O and a molecular weight of 1489.07 g/mol. Its IUPAC name is N-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(3,5-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[4-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylpropan-1-amine;2-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile.
| Compound Name | N-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(3,5-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[4-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylpropan-1-amine;2-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile |
|---|---|
| PubChem CID | 159942457 |
| Molecular Formula | C77H94Cl3F5N18O |
| Molecular Weight | 1489.07 g/mol |
| Exact Mass | 1486.68 |
| IUPAC Name | N-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[5-(3,5-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-[[4-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylpropan-1-amine;2-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile;4-[4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile |
| SMILES | CCCN(C)Cc1[nH]ncc1-c1ccc(OC(F)F)cc1.CCCN(C)Cc1cn[nH]c1-c1cc(Cl)cc(Cl)c1.CCCN(C)Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1Cl.CCCN(C)Cc1cn[nH]c1-c1ccccc1C#N.CN(CCN1CCCC1)Cc1cn[nH]c1-c1ccc(C#N)cc1 |
| InChI | InChI=1S/C18H23N5.C15H17ClF3N3.C15H19F2N3O.C15H18N4.C14H17Cl2N3/c1-22(10-11-23-8-2-3-9-23)14-17-13-20-21-18(17)16-6-4-15(12-19)5-7-16;1-3-6-22(2)9-10-8-20-21-14(10)12-5-4-11(7-13(12)16)15(17,18)19;1-3-8-20(2)10-14-13(9-18-19-14)11-4-6-12(7-5-11)21-15(16)17;1-3-8-19(2)11-13-10-17-18-15(13)14-7-5-4-6-12(14)9-16;1-3-4-19(2)9-11-8-17-18-14(11)10-5-12(15)7-13(16)6-10/h4-7,13H,2-3,8-11,14H2,1H3,(H,20,21);4-5,7-8H,3,6,9H2,1-2H3,(H,20,21);4-7,9,15H,3,8,10H2,1-2H3,(H,18,19);4-7,10H,3,8,11H2,1-2H3,(H,17,18);5-8H,3-4,9H2,1-2H3,(H,17,18) |
| InChIKey | OBAZXYYGRJDOAK-UHFFFAOYSA-N |
| XLogP | 17.60 |
| TPSA | 219.65 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 104 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1489.07 |
| LogP ≤ 5 | 17.60 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 14 |