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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 Weight:
334.35300000000007 g/mol
Names and Synonyms:
Dipyrone
Novaminsulfonium
Sodium novaminsulfonate
Noramidopyrine methanesulfonate sodium
Metilon
Sodium (antipyrinylmethylamino)methanesulfonate
Novaminophenazone
Novaminsulfonum
Sodium noramidopyrine methanesulfonate
Sodium 1-phenyl-2,3-dimethyl-5-pyrazolone-4-methylaminomethanesulfonate
Novamidazophen
Sulpyrin
Sulpyrine
Pyretin (pharmaceutical)
Pyralgine
Novaminsulfone sodium
Novalgin
Noramidopyrine methanesulfonate sodium salt
Methylmelubrin
Metamizol
Analgin
Dipyrone
Methanesulfonic acid, [(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]-, sodium salt
Methanesulfonic acid, (antipyrinylmethylamino)-, sodium salt
Methanesulfonic acid, 1-[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]-, sodium salt (1:1)
Restriva
Metamizole sodium salt
Sodium metamizole
Anador
Lisador
Andolor
Analgine
Noraminophenazone sodium mesylate
Conmel
Algocalmin
Algopyrin
Methamizole sodium
Pyretin
Metamizole sodium
Metapyrin
Gifaril
Narone
Metamizole
Novaminsulfone
Novalgetol
Methampyrone
Noraminophenazone methanesulfonate sodium salt
Diprofarn
Optalgin
ARPF
Sulpin
Pharmalgine
Noveltex
Neo-melubrine
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);
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 334.35 g/mol | Legacy Database |
| density | 1.39 g/cm³ | Legacy Database |
| cas-canonical-smile | [Na].O=C1C(=C(N(N1C=2C=CC=CC2)C)C)N(C)CS(=O)(=O)O None | Legacy Database |
| cas-density | 1.388 g/cm3 None | Legacy Database |
| cas-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); None | Legacy Database |
| cas-inchi-key | InChIKey=CEOUXRNZHGKECQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Dipyrone None | Legacy Database |
| LogP | 0.3851199999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 334.35300000000007 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 334.08374630400004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 22 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 84.54000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 86.31960000000004 | RDKit |
