About [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate
[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate (PubChem CID 54165317) has the molecular formula C21H24F3N3O6S
and a molecular weight of 503.50 g/mol. Its IUPAC name is [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate |
|---|
| PubChem CID | 54165317 |
|---|
| Molecular Formula | C21H24F3N3O6S |
|---|
| Molecular Weight | 503.50 g/mol |
|---|
| Exact Mass | 503.13 |
|---|
| IUPAC Name | [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate |
|---|
| SMILES | CCCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F |
|---|
| InChI | InChI=1S/C21H24F3N3O6S/c1-7-10-26-20(33-34(31,32)21(22,23)24)18(14(6)25-26)19(28)15-8-9-16(27(29)30)17(13(15)5)12(4)11(2)3/h8-9H,7,10H2,1-6H3 |
|---|
| InChIKey | ORGCQOSUXDADDC-UHFFFAOYSA-N |
|---|
| XLogP | 5.09 |
|---|
| TPSA | 121.40 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 503.50 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
|---|
Analyze [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate 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 [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate (CID 54165317) is [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate is CCCn1nc(C)c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate?
The InChIKey is ORGCQOSUXDADDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O6S/c1-7-10-26-20(33-34(31,32)21(22,23)24)18(14(6)25-26)19(28)15-8-9-16(27(29)30)17(13(15)5)12(4)11(2)3/h8-9H,7,10H2,1-6H3.
What are the key properties of [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate?
[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate has a molecular weight of 503.50 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54165317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).