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Molecule
1H-Pyrazole-3,5-Dicarboxylic Acid, 3,5-Diethyl Ester
CAS: 37687-24-4 · C9H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37687-24-4
- Molecular Formula
- C9H12N2O4
- Molecular Mass
- 212.20 g/mol
Identifiers
CAS Registry Number
37687-24-4
SMILES
CCOC(=O)c1cc(C(=O)OCC)[nH]n1
InChI Key
MBWXLICVQZUJOW-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)
Names and Synonyms
- 1H-Pyrazole-3,5-Dicarboxylic Acid, 3,5-Diethyl Ester Synonym
- 1H-Pyrazole-3,5-dicarboxylic acid, 3,5-diethyl ester Synonym
- 1H-Pyrazole-3,5-dicarboxylic acid, diethyl ester Synonym
- 3,5-(Diethoxycarbonyl)-1H-pyrazole Synonym
- Diethyl pyrazole-3,5-dicarboxylate Synonym
- 3,5-Pyrazoledicarboxylic acid diethyl ester Synonym
- NSC 97126 Synonym
- Diethyl 1H-pyrazole-3,5-dicarboxylate Synonym
- 3,5-Diethyl 1H-pyrazole-3,5-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.20 g/mol | CAS Common Chemistry |
| 212.20499999999998 g/mol | RDKit | |
| 212.205 g/mol | RDKit | |
| 213.213 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=NNC(=C1)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MBWXLICVQZUJOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 1H-Pyrazole-3,5-dicarboxylic acid, 3,5-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.28000000000002 Ų | RDKit |
| 81.28 Ų | RDKit | |
| 76.63 Ų | chempirical lib | |
| LogP | 0.7630999999999999 | RDKit |
| 0.7631 | RDKit | |
| Molar Refractivity | 50.500700000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 212.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
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MW = 212.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O4.
