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3-Methyl-1-phenyl-1H-pyrazol-5-one
CAS: 89-25-8 | C10H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-25-8
Molecular Formula:
C10H10N2O
Molecular Weight:
174.20299999999995 g/mol
Names and Synonyms:
3-Methyl-1-phenyl-1H-pyrazol-5-one
Synonym
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-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
Identifiers:
SMILES:
CC1=NN(c2ccccc2)C(=O)C1
InChI:
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
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 | 174.20 g/mol | Legacy Database |
| cas-boiling-point | 287 °C @ Press: 105 Torr None | Legacy Database |
| cas-canonical-smile | O=C1N(N=C(C)C1)C=2C=CC=CC2 None | Legacy Database |
| cas-inchi | InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QELUYTUMUWHWMC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 127 °C None | Legacy Database |
| cas-name | Edaravone None | Legacy Database |
| LogP | 1.7992 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 174.20299999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 174.07931294 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 13 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.67 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 51.654000000000025 | RDKit |