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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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP 0.3851199999999997 RDKit
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

Molar

Property Value Source
Molar Refractivity 86.31960000000004 RDKit

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