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Phenylbutazone
CAS: 50-33-9 | C19H20N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
50-33-9
Molecular Formula:
C19H20N2O2
Molecular Mass:
308.38 g/mol
Names and Synonyms:
Phenylbutazone
3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-
4-Butyl-1,2-diphenyl-3,5-pyrazolidinedione
G 13,871
Artrizin
Butalidon
Butapirazol
Butazolidin
Butazolidine
Butidiona
4-Butyl-1,2-diphenyl-3,5-dioxopyrazolidine
4-Butyl-1,2-diphenylpyrazolidine-3,5-dione
3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine
Diphebuzol
Diphenylbutazone
1,2-Diphenyl-4-butyl-3,5-pyrazolidinedione
Fenibutazona
Phebuzine
Phenylbutazone
Pirarreumol B
Reudo
Reudox
Reumuzol
Shigrodin
Ticinil
Butadion
Butadione
VAC-10
Pyrabutol
1,2-Diphenyl-3,5-dioxo-4-n-butylpyrazolidine
1,2-Diphenyl-3,5-dioxo-4-butylpyrazolidine
Fenylbutazon
Alindor
Flexazone
Ia-But
Antadol
Buzon
R-3-ZON
Anuspiramin
Ecobutazone
Fenotone
Bunetzone
Fenilbutina
Zolaphen
Azolid
Betazed
Benzone
Butoz
Butacote
Tencodyne
Fenibutal
Robizone
Mephabutazon
Bizolin 200
Uzone
4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione
Butartrina
Butazina
Arthrizon
Reumazin
Todalgil
Artropan
Kadol
Butapirazole
Equipalazone
Phenylbutazon
Alkazone
NSC 25134
Tevcodyne
Butatron
Phen-Buta
Identifiers:
SMILES:
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChI:
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
Key Properties
Melting Point
105 °C
CAS Common Chemistry
Density
1.19 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 | 308.38 g/mol | CAS Common Chemistry |
| 308.3810000000001 g/mol | RDKit | |
| 308.15247787999994 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)N(C=3C=CC=CC3)C(=O)C1CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VYMDGNCVAMGZFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | Phenylbutazone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| LogP | 3.7878000000000025 | RDKit |
| Molar Refractivity | 90.87100000000005 | RDKit |
