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Phenylbutazone
CAS: 50-33-9 | C19H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-33-9
Molecular Formula:
C19H20N2O2
Molecular Weight:
308.3810000000001 g/mol
Names and Synonyms:
Phenylbutazone
Buzon
Antadol
Ia-But
Flexazone
Alindor
Fenylbutazon
1,2-Diphenyl-3,5-dioxo-4-butylpyrazolidine
1,2-Diphenyl-3,5-dioxo-4-n-butylpyrazolidine
Pyrabutol
VAC-10
Butadione
Butadion
Ticinil
Shigrodin
Reumuzol
Reudox
Reudo
Pirarreumol B
Phenylbutazone
Phebuzine
Fenibutazona
1,2-Diphenyl-4-butyl-3,5-pyrazolidinedione
Diphenylbutazone
Diphebuzol
3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine
4-Butyl-1,2-diphenylpyrazolidine-3,5-dione
4-Butyl-1,2-diphenyl-3,5-dioxopyrazolidine
Butidiona
Butazolidine
Butazolidin
Butapirazol
Butalidon
Artrizin
G 13,871
4-Butyl-1,2-diphenyl-3,5-pyrazolidinedione
3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-
Phen-Buta
Butatron
Tevcodyne
NSC 25134
Alkazone
Phenylbutazon
Equipalazone
Butapirazole
Kadol
Artropan
Todalgil
Reumazin
Arthrizon
Butazina
Butartrina
4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione
Uzone
Bizolin 200
Mephabutazon
Robizone
Fenibutal
Tencodyne
Butacote
Butoz
Benzone
Betazed
Azolid
Zolaphen
Fenilbutina
Bunetzone
Fenotone
Ecobutazone
Anuspiramin
R-3-ZON
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
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 | 308.38 g/mol | Legacy Database |
| density | 1.19 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C1N(C=2C=CC=CC2)N(C=3C=CC=CC3)C(=O)C1CCCC None | Legacy Database |
| cas-density | 1.19 g/cm3 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=VYMDGNCVAMGZFE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 105 °C None | Legacy Database |
| cas-name | Phenylbutazone None | Legacy Database |
| LogP | 3.7878000000000025 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 308.3810000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 308.15247787999994 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 23 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 90.87100000000005 | RDKit |
