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Edaravone
CAS: 89-25-8 | C10H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89-25-8
- Molecular Formula
- C10H10N2O
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
89-25-8
SMILES
CC1=NN(c2ccccc2)C(=O)C1
InChI Key
QELUYTUMUWHWMC-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
Names and Synonyms
- Edaravone Synonym
- 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl- Synonym
- 2-Pyrazolin-5-one, 3-methyl-1-phenyl- Synonym
- 2,4-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one Synonym
- C.I. Developer 1 Synonym
- Developer Z Synonym
- 1-Phenyl-3-methyl-2-pyrazolin-5-one Synonym
- 1-Phenyl-3-methyl-5-pyrazolone Synonym
- Norphenazone Synonym
- 3-Methyl-1-phenylpyrazolin-5-one Synonym
- 3-Methyl-1-phenyl-2-pyrazoline-5-one Synonym
- 3-Methyl-1-phenyl-5-pyrazolone Synonym
- 1-Phenyl-3-methyl-5-pyrazolinone Synonym
- 3-Methyl-1-phenyl-2-pyrazolin-5-one Synonym
- Norantipyrine Synonym
- MCI 186 Synonym
- Edaravone Synonym
- 1-Phenyl-3-methyl-5-oxopyrazole Synonym
- 5-Methyl-2-phenylpyrazol-3-one Synonym
- 3-Methyl-1-phenylpyrazol-5(4H)-one Synonym
- Radicut Synonym
- 3-Methyl-1-phenyl-4,5-dihydropyrazol-5-one Synonym
- NSC 12 Synonym
- Methylphenylpyrazolone Synonym
- NSC 26139 Synonym
- NCI-C 03952 Synonym
- NSC 2629 Synonym
- Edarabone Synonym
- 3-Methyl-1-phenyl-1H-pyrazol-5-one Synonym
- 3-Methyl-1-phenyl-4,5-dihydropyrazole-5-one Synonym
- 1-Phenyl-3-methyl-1H-4,5-dihydropyrazol-5-one Synonym
- 5-Methyl-2-phenyl-2H-pyrazol-3(4H)-one Synonym
- 3-Methyl-1-phenyl-1H-pyrazol-5(4H)-one Synonym
- 5-Methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one Synonym
- 3-Methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one Synonym
- Phenylmethyl pyrazolone Synonym
- Radicava Synonym
- 4,5-Dihydro-3-methyl-5-oxo-1-phenylpyrazole Synonym
- Edvaradone Synonym
- 3-Methyl-1-phenylpyrazole-5-one Synonym
- 5-Methyl-2-phenyl-2,4-dihydropyrazol-3-one Synonym
- Edaravon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.20299999999995 g/mol | RDKit | |
| 174.203 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N=C(C)C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QELUYTUMUWHWMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | Edaravone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 1.7992 | RDKit |
| Molar Refractivity | 51.654000000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 174.07931294 g/mol | RDKit |
| Boiling Point | 287 °C @ 105 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
Related
Related molecules
Other compounds with formula C10H10N2O.
