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Ethyl 1H-Pyrazole-4-Carboxylate
CAS: 37622-90-5 | C6H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37622-90-5
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.142 g/mol
Names and Synonyms:
Ethyl 1H-Pyrazole-4-Carboxylate
4-Ethoxycarbonylpyrazole
1H-Pyrazol-4-carboxylic acid ethyl ester
4-Ethoxycarbonyl-1H-pyrazole
Ethyl 1H-pyrazole-4-carboxylate
Ethyl 4-pyrazolecarboxylate
Pyrazole-4-carboxylic acid, ethyl ester
1H-Pyrazole-4-carboxylic acid, ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cn[nH]c1
InChI:
InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.14 g/mol | Legacy Database |
| cas-boiling-point | 138-140 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C=1C=NNC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=KACZQOKEFKFNDB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76-78 °C None | Legacy Database |
| cas-name | Ethyl 1H-pyrazole-4-carboxylate None | Legacy Database |
| LogP | 0.5864 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.98 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.54419999999999 | RDKit |
