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Molecule
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
Identifiers
CAS Registry Number
89-33-8
SMILES
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1
InChI Key
WBFXQKNQVZMOSQ-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Phenyl-3-Carbethoxy-5-Pyrazolone Synonym
- 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-, ethyl ester Synonym
- 2-Pyrazoline-3-carboxylic acid, 5-oxo-1-phenyl-, ethyl ester Synonym
- Ethyl-1-phenyl-5-pyrazolone-3-carboxylate Synonym
- 1-Phenyl-3-ethoxycarbonyle-5-pyrazolone Synonym
- Ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate Synonym
- 1-Phenyl-3-carbethoxy-5-pyrazolone Synonym
- 1-Phenyl-3-carbethoxypyrazolone Synonym
- 3-Carbethoxy-1-phenyl-5-pyrazolone Synonym
- Ethyl 4,5-dihydro-5-oxo-1-phenyl-1H-pyrazole-3-carboxylate Synonym
- 3-(Ethoxycarbonyl)-1-phenyl-5-pyrazolone Synonym
- NSC 49150 Synonym
- NSC 57876 Synonym
- Ethyl 1-phenyl-2-pyrazolin-5-one-3-carboxylate Synonym
- 3-Carboxyethyl-1-phenylpyrazolone Synonym
- 2,4-Dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.24 g/mol | CAS Common Chemistry |
| 232.239 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 |
| 58.74 Ų | chempirical lib | |
| LogP | 1.3424 | RDKit |
| Molar Refractivity | 62.61300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 232.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 232.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O3.
