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Molecule
Ethyl 3-Amino-1H-Pyrazole-4-Carboxylate
CAS: 6994-25-8 · C6H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6994-25-8
- Molecular Formula
- C6H9N3O2
- Molecular Mass
- 155.16 g/mol
Identifiers
CAS Registry Number
6994-25-8
SMILES
CCOC(=O)c1c[nH][nH]c1=N
InChI Key
YPXGHKWOJXQLQU-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)
Names and Synonyms
- Ethyl 3-Amino-1H-Pyrazole-4-Carboxylate Common Name
- 1H-Pyrazole-4-carboxylic acid, 3-amino-, ethyl ester Synonym
- Pyrazole-4-carboxylic acid, 3-amino-, ethyl ester Synonym
- Pyrazole-4-carboxylic acid, 3(or 5)-amino-, ethyl ester Synonym
- 3-Amino-4-carbethoxypyrazole Synonym
- Ethyl 3-aminopyrazole-4-carboxylate Synonym
- 3-Amino-4-(ethoxycarbonyl)pyrazole Synonym
- Ethyl 5-amino-4-pyrazolecarboxylate Synonym
- Ethyl 5-aminopyrazol-4-carboxylate Synonym
- Ethyl 3-aminopyrazol-4-carboxylate Synonym
- 3-Amino-1H-pyrazole-4-carboxylic acid ethyl ester Synonym
- Ethyl 5-amino-1H-pyrazole-4-carboxylate Synonym
- Ethyl 3-amino-1H-pyrazole-4-carboxylate Synonym
- NSC 521580 Synonym
- 3-Amino-4-carboethoxy-2H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.16 g/mol | CAS Common Chemistry |
| 155.157 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CNN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YPXGHKWOJXQLQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-103 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Ethyl 3-amino-1H-pyrazole-4-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.73 Ų | RDKit |
| LogP | -0.0010299999999999199 | RDKit |
| -0.001 | RDKit | |
| Molar Refractivity | 36.954599999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 155.069476528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 155.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N3O2.
