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Molecule
5-Amino-1-Ethylpyrazole
CAS: 3528-58-3 · C5H9N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3528-58-3
- Molecular Formula
- C5H9N3
- Molecular Mass
- 111.15 g/mol
Identifiers
CAS Registry Number
3528-58-3
SMILES
CCn1nccc1N
InChI Key
FSJOLBAFVKSQQJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N3/c1-2-8-5(6)3-4-7-8/h3-4H,2,6H2,1H3
Names and Synonyms
- 5-Amino-1-Ethylpyrazole Synonym
- 1H-Pyrazol-5-amine, 1-ethyl- Synonym
- Pyrazole, 5-amino-1-ethyl- Synonym
- 1-Ethyl-1H-pyrazol-5-amine Synonym
- 5-Amino-1-ethylpyrazole Synonym
- 1-Ethyl-5-aminopyrazole Synonym
- 5-Amino-1-ethyl-1H-pyrazole Synonym
- 2-Ethyl-2H-pyrazol-3-ylamine Synonym
- 1-Ethyl-1H-pyrazol-5-ylamine Synonym
- NSC 354694 Synonym
- 2-Ethylpyrazol-3-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.15 g/mol | CAS Common Chemistry |
| 111.14799999999998 g/mol | RDKit | |
| 111.148 g/mol | RDKit | |
| 112.156 g/mol | chempirical lib | |
| Canonical SMILES | N1=CC=C(N)N1CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N3/c1-2-8-5(6)3-4-7-8/h3-4H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FSJOLBAFVKSQQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-1-ethylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.84 Ų | RDKit |
| LogP | 0.4852000000000001 | RDKit |
| 0.4852 | RDKit | |
| Molar Refractivity | 32.31339999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 111.07964728799999 g/mol | RDKit |
| Boiling Point | 75-76 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 111.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9N3.
