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1-Phenyl-3-Carbethoxy-5-Pyrazolone
CAS: 89-33-8 | C12H12N2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
89-33-8
Molecular Formula:
C12H12N2O3
Molecular Mass:
232.24 g/mol
Names and Synonyms:
1-Phenyl-3-Carbethoxy-5-Pyrazolone
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-, ethyl ester
2-Pyrazoline-3-carboxylic acid, 5-oxo-1-phenyl-, ethyl ester
Ethyl-1-phenyl-5-pyrazolone-3-carboxylate
1-Phenyl-3-ethoxycarbonyle-5-pyrazolone
Ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate
1-Phenyl-3-carbethoxy-5-pyrazolone
1-Phenyl-3-carbethoxypyrazolone
3-Carbethoxy-1-phenyl-5-pyrazolone
Ethyl 4,5-dihydro-5-oxo-1-phenyl-1H-pyrazole-3-carboxylate
3-(Ethoxycarbonyl)-1-phenyl-5-pyrazolone
NSC 49150
NSC 57876
Ethyl 1-phenyl-2-pyrazolin-5-one-3-carboxylate
3-Carboxyethyl-1-phenylpyrazolone
2,4-Dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one
Identifiers:
SMILES:
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1
InChI:
InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Key Properties
Melting Point
181.5-182.5 °C
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 | 232.24 g/mol | CAS Common Chemistry |
| 232.239 g/mol | RDKit | |
| 232.084792244 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=NN(C=2C=CC=CC2)C(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBFXQKNQVZMOSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181.5-182.5 °C | CAS Common Chemistry |
| Name | 1-Phenyl-3-carbethoxy-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.97 Ų | RDKit |
| LogP | 1.3424 | RDKit |
| Molar Refractivity | 62.61300000000003 | RDKit |
