About 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide
1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide (PubChem CID 118513277) has the molecular formula C22H17ClF4N6O3
and a molecular weight of 524.86 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide |
|---|
| PubChem CID | 118513277 |
|---|
| Molecular Formula | C22H17ClF4N6O3 |
|---|
| Molecular Weight | 524.86 g/mol |
|---|
| Exact Mass | 524.10 |
|---|
| IUPAC Name | 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide |
|---|
| SMILES | Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(OC(F)(F)F)cc1Cl |
|---|
| InChI | InChI=1S/C22H17ClF4N6O3/c1-11-19(21(35)33(31(11)3)17-7-5-4-6-15(17)24)28-20(34)18-12(2)32(30-29-18)16-9-8-13(10-14(16)23)36-22(25,26)27/h4-10H,1-3H3,(H,28,34) |
|---|
| InChIKey | JMXMZZABLCOWIP-UHFFFAOYSA-N |
|---|
| XLogP | 4.32 |
|---|
| TPSA | 95.97 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 524.86 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide (CID 118513277) is 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The InChIKey is JMXMZZABLCOWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N6O3/c1-11-19(21(35)33(31(11)3)17-7-5-4-6-15(17)24)28-20(34)18-12(2)32(30-29-18)16-9-8-13(10-14(16)23)36-22(25,26)27/h4-10H,1-3H3,(H,28,34).
What are the key properties of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide has a molecular weight of 524.86 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 118513277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).