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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 Weight:
231.29900000000004 g/mol
Names and Synonyms:
Aminopyrine
NSC 4993
Dimethylaminophenyldimethylpyrazone
Mamallet A
Netsusarin
4-N,N-Dimethylaminoantipyrine
Piramidone
Amidofen
Amidazophene
4-Dimethylaminophenazone
Dipyrin
Febron
Piromidina
Piramidon
Aminopyrin
Amidopyrin
Aminophenazon
2,3-Dimethyl-4-dimethylamino-1-phenyl-3-pyrazolin-5-one
Itamidone
Brufaneuxol
Amidophen
(Dimethylamino)phenazone
Dimethylaminoazophene
(Dimethylamino)antipyrine
4-(Dimethylamino)antipyrine
Pyramidon
Pyramidone
Pyradone
Polinalin
Piridol
1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazolone-5
1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one
Novamidon
Febrinina
Dipyrine
Dipirin
2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone
1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone
3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole
4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone
4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone
4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
(Dimethylamino)analgesine
Dimapyrin
Dereuma
Anafebrina
Aminopyrine
Aminophenazone
Amidopyrine
Amidopyrazoline
Amidophenazone
Amidofebrin
Amidazophen
4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one
3-Pyrazolin-5-one, 4-(dimethylamino)-2,3-dimethyl-1-phenyl-
Antipyrine, 4-(dimethylamino)-
3H-Pyrazol-3-one, 4-(dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-
Identifiers:
SMILES:
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
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
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 | 231.30 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C(=C(N(N1C=2C=CC=CC2)C)C)N(C)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107-109 °C None | Legacy Database |
| cas-name | Aminopyrine None | Legacy Database |
| LogP | 1.55042 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 231.29900000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 231.137162164 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.17 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 70.07400000000003 | RDKit |
