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Molecule
Ethyl 2-(3-Chloro-2-Pyridinyl)-5-Oxo-3-Pyrazolidinecarboxylate
CAS: 500011-88-1 · C11H12ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 500011-88-1
- Molecular Formula
- C11H12ClN3O3
- Molecular Mass
- 269.69 g/mol
Identifiers
CAS Registry Number
500011-88-1
SMILES
CCOC(=O)C1CC(O)=NN1c1ncccc1Cl
InChI Key
GWGIBEMOOVJUPI-UHFFFAOYSA-N
InChI
InChI=1S/C11H12ClN3O3/c1-2-18-11(17)8-6-9(16)14-15(8)10-7(12)4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,14,16)
Names and Synonyms
- Ethyl 2-(3-Chloro-2-Pyridinyl)-5-Oxo-3-Pyrazolidinecarboxylate Systematic Name
- 3-Pyrazolidinecarboxylic acid, 2-(3-chloro-2-pyridinyl)-5-oxo-, ethyl ester Synonym
- Ethyl 2-(3-Chloro-2-pyridinyl)-5-oxo-3-pyrazolidinecarboxylate Synonym
- Ethyl 1-(3-chloro-2-pyridinyl)-3-pyrazolidinone-5-carboxylate Synonym
- Ethyl 2-(3-chloro-2-pyridyl)-5-oxopyrazolidine-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.69 g/mol | CAS Common Chemistry |
| 269.688 g/mol | RDKit | |
| 269.685 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1N(NC(=O)C1)C2=NC=CC=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClN3O3/c1-2-18-11(17)8-6-9(16)14-15(8)10-7(12)4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GWGIBEMOOVJUPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-134 °C | CAS Common Chemistry |
| Name | Ethyl 2-(3-Chloro-2-pyridinyl)-5-oxo-3-pyrazolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.02000000000001 Ų | RDKit |
| 75.02 Ų | RDKit | |
| 74.26 Ų | chempirical lib | |
| LogP | 1.7482999999999997 | RDKit |
| 1.7483 | RDKit | |
| Molar Refractivity | 66.82780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 269.056718924 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 = 269.69 g/mol. Edit any field — others recompute live.
