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Dipyrone
CAS: 68-89-3 | C13H17N3NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68-89-3
Molecular Formula:
C13H17N3NaO4S
Molecular Mass:
334.35 g/mol
Names and Synonyms:
Dipyrone
Methanesulfonic acid, 1-[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]-, sodium salt (1:1)
Methanesulfonic acid, (antipyrinylmethylamino)-, sodium salt
Methanesulfonic acid, [(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]-, sodium salt
Dipyrone
Analgin
Metamizol
Methylmelubrin
Noramidopyrine methanesulfonate sodium salt
Novalgin
Novaminsulfone sodium
Pyralgine
Pyretin (pharmaceutical)
Sulpyrine
Sulpyrin
Novamidazophen
Sodium 1-phenyl-2,3-dimethyl-5-pyrazolone-4-methylaminomethanesulfonate
Sodium noramidopyrine methanesulfonate
Novaminsulfonum
Novaminophenazone
Sodium (antipyrinylmethylamino)methanesulfonate
Metilon
Noramidopyrine methanesulfonate sodium
Sodium novaminsulfonate
Novaminsulfonium
Neo-melubrine
Noveltex
Pharmalgine
Sulpin
ARPF
Optalgin
Diprofarn
Noraminophenazone methanesulfonate sodium salt
Methampyrone
Novalgetol
Novaminsulfone
Metamizole
Narone
Gifaril
Metapyrin
Metamizole sodium
Pyretin
Methamizole sodium
Algopyrin
Algocalmin
Conmel
Noraminophenazone sodium mesylate
Analgine
Andolor
Lisador
Anador
Sodium metamizole
Metamizole sodium salt
Restriva
Identifiers:
SMILES:
Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C.[Na]
InChI:
InChI=1S/C13H17N3O4S.Na/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);
Key Properties
Density
1.39 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.35 g/mol | CAS Common Chemistry |
| 334.35300000000007 g/mol | RDKit | |
| 334.08374630400004 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.388 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Na].O=C1C(=C(N(N1C=2C=CC=CC2)C)C)N(C)CS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N3O4S.Na/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); | CAS Common Chemistry |
| InChI Key | InChIKey=CEOUXRNZHGKECQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dipyrone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 84.54000000000002 Ų | RDKit |
| LogP | 0.3851199999999997 | RDKit |
| Molar Refractivity | 86.31960000000004 | RDKit |
