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Molecule
1H-Pyrazole-3-Carboxylic Acid, 4,5-Dihydro-5-Oxo-1-(4-Sulfophenyl)-, Sodium Salt (1:1)
CAS: 52126-51-9 · C10H8N2NaO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52126-51-9
- Molecular Formula
- C10H8N2NaO6S
- Molecular Mass
- 307.24 g/mol
Identifiers
CAS Registry Number
52126-51-9
SMILES
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1.[Na]
InChI Key
GAPXKZLRPJFAKS-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O6S.Na/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18;/h1-4H,5H2,(H,14,15)(H,16,17,18);
Names and Synonyms
- 1H-Pyrazole-3-Carboxylic Acid, 4,5-Dihydro-5-Oxo-1-(4-Sulfophenyl)-, Sodium Salt (1:1) Systematic Name
- 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt (1:1) Synonym
- 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, monosodium salt Synonym
- Sodium 1-(4-sulfophenyl)-5-pyrazolone-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.24 g/mol | CAS Common Chemistry |
| 307.2390000000001 g/mol | RDKit | |
| 307.239 g/mol | RDKit | |
| 308.24 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=NN(C(=O)C1)C2=CC=C(C=C2)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O6S.Na/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18;/h1-4H,5H2,(H,14,15)(H,16,17,18); | CAS Common Chemistry |
| InChI Key | InChIKey=GAPXKZLRPJFAKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.34 Ų | RDKit |
| LogP | -0.2702000000000002 | RDKit |
| -0.2702 | RDKit | |
| Molar Refractivity | 69.18440000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 307.000076256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 307.24 g/mol. Edit any field — others recompute live.
