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Molecule
Ethyl 1H-Pyrazole-4-Carboxylate
CAS: 37622-90-5 · C6H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37622-90-5
- Molecular Formula
- C6H8N2O2
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
37622-90-5
SMILES
CCOC(=O)c1cn[nH]c1
InChI Key
KACZQOKEFKFNDB-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)
Names and Synonyms
- Ethyl 1H-Pyrazole-4-Carboxylate Common Name
- 1H-Pyrazole-4-carboxylic acid, ethyl ester Synonym
- Pyrazole-4-carboxylic acid, ethyl ester Synonym
- Ethyl 4-pyrazolecarboxylate Synonym
- Ethyl 1H-pyrazole-4-carboxylate Synonym
- 4-Ethoxycarbonyl-1H-pyrazole Synonym
- 1H-Pyrazol-4-carboxylic acid ethyl ester Synonym
- 4-Ethoxycarbonylpyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.142 g/mol | RDKit | |
| 141.15 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C=NNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=KACZQOKEFKFNDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | Ethyl 1H-pyrazole-4-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.98 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 0.5864 | RDKit |
| Molar Refractivity | 34.54419999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 140.058577496 g/mol | RDKit |
| Boiling Point | 138-140 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
External Resources
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MW = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O2.
