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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
Names and Synonyms:
1H-Pyrazole-3,5-Dicarboxylic Acid, 3,5-Diethyl Ester
1H-Pyrazole-3,5-dicarboxylic acid, 3,5-diethyl ester
1H-Pyrazole-3,5-dicarboxylic acid, diethyl ester
3,5-(Diethoxycarbonyl)-1H-pyrazole
Diethyl pyrazole-3,5-dicarboxylate
3,5-Pyrazoledicarboxylic acid diethyl ester
NSC 97126
Diethyl 1H-pyrazole-3,5-dicarboxylate
3,5-Diethyl 1H-pyrazole-3,5-dicarboxylate
Identifiers:
SMILES:
CCOC(=O)c1cc(C(=O)OCC)[nH]n1
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)
Key Properties
Melting Point
54-55 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.20 g/mol | CAS Common Chemistry |
| 212.20499999999998 g/mol | RDKit | |
| 212.079706864 g/mol | RDKit | |
| 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 |
| LogP | 0.7630999999999999 | RDKit |
| Molar Refractivity | 50.500700000000016 | RDKit |
