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5-Amino-1-Ethylpyrazole
CAS: 3528-58-3 | C5H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3528-58-3
Molecular Formula:
C5H9N3
Molecular Weight:
111.14799999999998 g/mol
Names and Synonyms:
5-Amino-1-Ethylpyrazole
1H-Pyrazol-5-amine, 1-ethyl-
Pyrazole, 5-amino-1-ethyl-
1-Ethyl-1H-pyrazol-5-amine
5-Amino-1-ethylpyrazole
1-Ethyl-5-aminopyrazole
5-Amino-1-ethyl-1H-pyrazole
2-Ethyl-2H-pyrazol-3-ylamine
1-Ethyl-1H-pyrazol-5-ylamine
NSC 354694
2-Ethylpyrazol-3-amine
Identifiers:
SMILES:
CCn1nccc1N
InChI:
InChI=1S/C5H9N3/c1-2-8-5(6)3-4-7-8/h3-4H,2,6H2,1H3
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 | 111.15 g/mol | Legacy Database |
| cas-boiling-point | 75-76 °C @ Press: 25 Torr None | Legacy Database |
| cas-canonical-smile | N1=CC=C(N)N1CC None | Legacy Database |
| cas-inchi | InChI=1S/C5H9N3/c1-2-8-5(6)3-4-7-8/h3-4H,2,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FSJOLBAFVKSQQJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Amino-1-ethylpyrazole None | Legacy Database |
| LogP | 0.4852000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.14799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.07964728799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.84 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.31339999999999 | RDKit |
