1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
C66H71Cl3F9N13O2 — CID 159633588
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
SMILESCCCC(Cc1cnn(-c2ccc(Cl)cc2)c1C1CCC1)n1cc(C(F)(F)F)nc1C.Cc1nc(C(F)(F)F)cn1C(CCO)Cc1cnn(-c2ccc(Cl)cc2)c1C1CCC1.Cc1nc(C(F)(F)F)cn1C1CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O
InChIInChI=1S/C23H26ClF3N4.C22H24ClF3N4O.C21H21ClF3N5O/c1-3-5-20(30-14-21(23(25,26)27)29-15(30)2)12-17-13-28-31(22(17)16-6-4-7-16)19-10-8-18(24)9-11-19;1-14-28-20(22(24,25)26)13-29(14)19(9-10-31)11-16-12-27-30(21(16)15-3-2-4-15)18-7-5-17(23)6-8-18;1-12(2)19-17(10-26-30(19)15-6-4-14(22)5-7-15)28-9-8-16(20(28)31)29-11-18(21(23,24)25)27-13(29)3/h8-11,13-14,16,20H,3-7,12H2,1-2H3;5-8,12-13,15,19,31H,2-4,9-11H2,1H3;4-7,10-12,16H,8-9H2,1-3H3
InChIKeyMPLKSELPCAEMFN-UHFFFAOYSA-N
MW1355.72 g/mol
LogP17.53
Rot. Bonds18
About 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (PubChem CID 159633588) has the molecular formula C66H71Cl3F9N13O2 and a molecular weight of 1355.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one |
|---|---|
| PubChem CID | 159633588 |
| Molecular Formula | C66H71Cl3F9N13O2 |
| Molecular Weight | 1355.72 g/mol |
| Exact Mass | 1353.48 |
| IUPAC Name | 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one |
| SMILES | CCCC(Cc1cnn(-c2ccc(Cl)cc2)c1C1CCC1)n1cc(C(F)(F)F)nc1C.Cc1nc(C(F)(F)F)cn1C(CCO)Cc1cnn(-c2ccc(Cl)cc2)c1C1CCC1.Cc1nc(C(F)(F)F)cn1C1CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O |
| InChI | InChI=1S/C23H26ClF3N4.C22H24ClF3N4O.C21H21ClF3N5O/c1-3-5-20(30-14-21(23(25,26)27)29-15(30)2)12-17-13-28-31(22(17)16-6-4-7-16)19-10-8-18(24)9-11-19;1-14-28-20(22(24,25)26)13-29(14)19(9-10-31)11-16-12-27-30(21(16)15-3-2-4-15)18-7-5-17(23)6-8-18;1-12(2)19-17(10-26-30(19)15-6-4-14(22)5-7-15)28-9-8-16(20(28)31)29-11-18(21(23,24)25)27-13(29)3/h8-11,13-14,16,20H,3-7,12H2,1-2H3;5-8,12-13,15,19,31H,2-4,9-11H2,1H3;4-7,10-12,16H,8-9H2,1-3H3 |
| InChIKey | MPLKSELPCAEMFN-UHFFFAOYSA-N |
| XLogP | 17.53 |
| TPSA | 147.46 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 93 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1355.72 |
| LogP ≤ 5 | 17.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (CID 159633588) is 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is CCCC(Cc1cnn(-c2ccc(Cl)cc2)c1C1CCC1)n1cc(C(F)(F)F)nc1C.Cc1nc(C(F)(F)F)cn1C(CCO)Cc1cnn(-c2ccc(Cl)cc2)c1C1CCC1.Cc1nc(C(F)(F)F)cn1C1CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The InChIKey is MPLKSELPCAEMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4.C22H24ClF3N4O.C21H21ClF3N5O/c1-3-5-20(30-14-21(23(25,26)27)29-15(30)2)12-17-13-28-31(22(17)16-6-4-7-16)19-10-8-18(24)9-11-19;1-14-28-20(22(24,25)26)13-29(14)19(9-10-31)11-16-12-27-30(21(16)15-3-2-4-15)18-7-5-17(23)6-8-18;1-12(2)19-17(10-26-30(19)15-6-4-14(22)5-7-15)28-9-8-16(20(28)31)29-11-18(21(23,24)25)27-13(29)3/h8-11,13-14,16,20H,3-7,12H2,1-2H3;5-8,12-13,15,19,31H,2-4,9-11H2,1H3;4-7,10-12,16H,8-9H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one has a molecular weight of 1355.72 g/mol, XLogP of 17.53, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-cyclobutyl-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]pyrazole;4-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 159633588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159633588 — identifiers, structure, computed properties (public domain)
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