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Molecule
Aminopyrine
CAS: 58-15-1 · C13H17N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58-15-1
- Molecular Formula
- C13H17N3O
- Molecular Mass
- 231.30 g/mol
Identifiers
CAS Registry Number
58-15-1
SMILES
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChI Key
RMMXTBMQSGEXHJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
Names and Synonyms
- Aminopyrine Common Name
- 3H-Pyrazol-3-one, 4-(dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl- Synonym
- Antipyrine, 4-(dimethylamino)- Synonym
- 3-Pyrazolin-5-one, 4-(dimethylamino)-2,3-dimethyl-1-phenyl- Synonym
- 4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one Synonym
- Amidazophen Synonym
- Amidofebrin Synonym
- Amidophenazone Synonym
- Amidopyrazoline Synonym
- Amidopyrine Synonym
- Aminophenazone Synonym
- Aminopyrine Synonym
- Anafebrina Synonym
- Dereuma Synonym
- Dimapyrin Synonym
- (Dimethylamino)analgesine Synonym
- 4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one Synonym
- 4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone Synonym
- 4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone Synonym
- 3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole Synonym
- 1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone Synonym
- 2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone Synonym
- Dipirin Synonym
- Dipyrine Synonym
- Febrinina Synonym
- Novamidon Synonym
- 1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one Synonym
- 1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazolone-5 Synonym
- Piridol Synonym
- Polinalin Synonym
- Pyradone Synonym
- Pyramidone Synonym
- Pyramidon Synonym
- 4-(Dimethylamino)antipyrine Synonym
- (Dimethylamino)antipyrine Synonym
- Dimethylaminoazophene Synonym
- (Dimethylamino)phenazone Synonym
- Amidophen Synonym
- Brufaneuxol Synonym
- Itamidone Synonym
- 2,3-Dimethyl-4-dimethylamino-1-phenyl-3-pyrazolin-5-one Synonym
- Aminophenazon Synonym
- Amidopyrin Synonym
- Aminopyrin Synonym
- Piramidon Synonym
- Piromidina Synonym
- Febron Synonym
- Dipyrin Synonym
- 4-Dimethylaminophenazone Synonym
- Amidazophene Synonym
- Amidofen Synonym
- Piramidone Synonym
- 4-N,N-Dimethylaminoantipyrine Synonym
- Netsusarin Synonym
- Mamallet A Synonym
- Dimethylaminophenyldimethylpyrazone Synonym
- NSC 4993 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.30 g/mol | CAS Common Chemistry |
| 231.29900000000004 g/mol | RDKit | |
| 231.299 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=C(N(N1C=2C=CC=CC2)C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-109 °C | CAS Common Chemistry |
| Name | Aminopyrine | CAS Common Chemistry |
| LogP | 1.55042 | RDKit |
| 1.5504 | RDKit | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.17 Ų | RDKit |
| Molar Refractivity | 70.07400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 231.137162164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 231.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17N3O.
