About diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate (PubChem CID 72941701) has the molecular formula C17H21ClN6O7S2
and a molecular weight of 520.98 g/mol. Its IUPAC name is diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate.
Molecular Properties
| Compound Name | diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate |
|---|
| PubChem CID | 72941701 |
|---|
| Molecular Formula | C17H21ClN6O7S2 |
|---|
| Molecular Weight | 520.98 g/mol |
|---|
| Exact Mass | 520.06 |
|---|
| IUPAC Name | diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate |
|---|
| SMILES | CC1=NN(c2cccc(S(=O)(=O)[O-])c2)C(=O)C1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)[O-].[NH4+].[NH4+] |
|---|
| InChI | InChI=1S/C17H15ClN4O7S2.2H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);2*1H3/b20-19+;; |
|---|
| InChIKey | KOJNKGSMYHNILJ-LLIZZRELSA-N |
|---|
| XLogP | 3.08 |
|---|
| TPSA | 244.79 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 520.98 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate 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 diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The IUPAC name of diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate (CID 72941701) is diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate.
What is the SMILES notation for diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The canonical SMILES for diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate is CC1=NN(c2cccc(S(=O)(=O)[O-])c2)C(=O)C1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The InChIKey is KOJNKGSMYHNILJ-LLIZZRELSA-N. The full InChI is InChI=1S/C17H15ClN4O7S2.2H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);2*1H3/b20-19+;;.
What are the key properties of diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate has a molecular weight of 520.98 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 72941701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).