About 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112734) has the molecular formula C23H23BrF3N5O2S
and a molecular weight of 570.44 g/mol. Its IUPAC name is 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide |
|---|
| PubChem CID | 118112734 |
|---|
| Molecular Formula | C23H23BrF3N5O2S |
|---|
| Molecular Weight | 570.44 g/mol |
|---|
| Exact Mass | 569.07 |
|---|
| IUPAC Name | 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide |
|---|
| SMILES | Cn1ncc(Br)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1 |
|---|
| InChI | InChI=1S/C23H23BrF3N5O2S/c1-30-20(18(24)13-29-30)22(34)32-10-8-31(9-11-32)14-16-6-7-19(35-16)21(33)28-12-15-4-2-3-5-17(15)23(25,26)27/h2-7,13H,8-12,14H2,1H3,(H,28,33) |
|---|
| InChIKey | SZESMGJXFACIQU-UHFFFAOYSA-N |
|---|
| XLogP | 4.15 |
|---|
| TPSA | 70.47 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 570.44 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-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 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112734) is 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is Cn1ncc(Br)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1.
What is the InChIKey of 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is SZESMGJXFACIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF3N5O2S/c1-30-20(18(24)13-29-30)22(34)32-10-8-31(9-11-32)14-16-6-7-19(35-16)21(33)28-12-15-4-2-3-5-17(15)23(25,26)27/h2-7,13H,8-12,14H2,1H3,(H,28,33).
What are the key properties of 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 570.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).