About disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (PubChem CID 21125262) has the molecular formula C19H19N4Na2O11S3+
and a molecular weight of 621.56 g/mol. Its IUPAC name is disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.
Molecular Properties
| Compound Name | disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate |
|---|
| PubChem CID | 21125262 |
|---|
| Molecular Formula | C19H19N4Na2O11S3+ |
|---|
| Molecular Weight | 621.56 g/mol |
|---|
| Exact Mass | 621.00 |
|---|
| IUPAC Name | disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate |
|---|
| SMILES | COc1ccc(/N=N/C2C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2C)cc1S(=O)(=O)CCOS(=O)(=O)O.[Na+].[Na+] |
|---|
| InChI | InChI=1S/C19H20N4O11S3.2Na/c1-12-18(19(24)23(22-12)14-4-6-15(7-5-14)36(27,28)29)21-20-13-3-8-16(33-2)17(11-13)35(25,26)10-9-34-37(30,31)32;;/h3-8,11,18H,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-1/b21-20+;; |
|---|
| InChIKey | DLVXYSKVSXWEFE-SERMZQFOSA-M |
|---|
| XLogP | -4.92 |
|---|
| TPSA | 221.56 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 13 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 621.56 |
| LogP ≤ 5 | -4.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
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 disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]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 disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The IUPAC name of disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (CID 21125262) is disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The canonical SMILES for disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is COc1ccc(/N=N/C2C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2C)cc1S(=O)(=O)CCOS(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The InChIKey is DLVXYSKVSXWEFE-SERMZQFOSA-M. The full InChI is InChI=1S/C19H20N4O11S3.2Na/c1-12-18(19(24)23(22-12)14-4-6-15(7-5-14)36(27,28)29)21-20-13-3-8-16(33-2)17(11-13)35(25,26)10-9-34-37(30,31)32;;/h3-8,11,18H,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-1/b21-20+;;.
What are the key properties of disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate has a molecular weight of 621.56 g/mol, XLogP of -4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 21125262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).