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Molecule
Methanesulfonic Acid, 1-[(2,3-Dihydro-1,5-Dimethyl-3-Oxo-2-Phenyl-1H-Pyrazol-4-Yl)Methylamino]-, Sodium Salt, Hydrate (1:1:1)
CAS: 5907-38-0 · C13H19N3NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5907-38-0
- Molecular Formula
- C13H19N3NaO5S
- Molecular Mass
- 352.37 g/mol
Identifiers
CAS Registry Number
5907-38-0
SMILES
Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C.O.[Na]
InChI Key
GUUSLSFSTZWCCJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2
Names and Synonyms
- Methanesulfonic Acid, 1-[(2,3-Dihydro-1,5-Dimethyl-3-Oxo-2-Phenyl-1H-Pyrazol-4-Yl)Methylamino]-, Sodium Salt, Hydrate (1:1:1) Synonym
- Methanesulfonic acid, 1-[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]-, sodium salt, hydrate (1:1:1) Synonym
- Methanesulfonic acid, (antipyrinylmethylamino)-, sodium salt, monohydrate Synonym
- Methanesulfonic acid, [(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]-, sodium salt, monohydrate Synonym
- Dipyrone monohydrate Synonym
- Sodium (antipyrinylmethylamino)methanesulfonate hydrate Synonym
- Metamizol monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.37 g/mol | CAS Common Chemistry |
| 352.3680000000001 g/mol | RDKit | |
| 352.368 g/mol | RDKit | |
| 353.369 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C(=C(N(N1C=2C=CC=CC2)C)C)N(C)CS(=O)(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GUUSLSFSTZWCCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanesulfonic acid, 1-[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]-, sodium salt, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 116.04000000000002 Ų | RDKit |
| 116.04 Ų | RDKit | |
| LogP | -0.43957999999999997 | RDKit |
| -0.4396 | RDKit | |
| Molar Refractivity | 89.93340000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 352.094310988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 352.37 g/mol. Edit any field — others recompute live.
