About 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide
3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide (PubChem CID 3022815) has the molecular formula C21H24N6O6S
and a molecular weight of 488.53 g/mol. Its IUPAC name is 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide |
|---|
| PubChem CID | 3022815 |
|---|
| Molecular Formula | C21H24N6O6S |
|---|
| Molecular Weight | 488.53 g/mol |
|---|
| Exact Mass | 488.15 |
|---|
| IUPAC Name | 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide |
|---|
| SMILES | CCC(C)(C)c1cc(/N=N/C2C(=O)N(c3cccc(S(N)(=O)=O)c3)N=C2C)c(O)c([N+](=O)[O-])c1 |
|---|
| InChI | InChI=1S/C21H24N6O6S/c1-5-21(3,4)13-9-16(19(28)17(10-13)27(30)31)23-24-18-12(2)25-26(20(18)29)14-7-6-8-15(11-14)34(22,32)33/h6-11,18,28H,5H2,1-4H3,(H2,22,32,33)/b24-23+ |
|---|
| InChIKey | MBPFRQUBNCXWGR-WCWDXBQESA-N |
|---|
| XLogP | 3.51 |
|---|
| TPSA | 180.92 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 488.53 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide 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-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide (CID 3022815) is 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide is CCC(C)(C)c1cc(/N=N/C2C(=O)N(c3cccc(S(N)(=O)=O)c3)N=C2C)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide?
The InChIKey is MBPFRQUBNCXWGR-WCWDXBQESA-N. The full InChI is InChI=1S/C21H24N6O6S/c1-5-21(3,4)13-9-16(19(28)17(10-13)27(30)31)23-24-18-12(2)25-26(20(18)29)14-7-6-8-15(11-14)34(22,32)33/h6-11,18,28H,5H2,1-4H3,(H2,22,32,33)/b24-23+.
What are the key properties of 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide?
3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide has a molecular weight of 488.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 3022815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).