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3-Amino-5-Tert-Butylpyrazole
CAS: 82560-12-1 | C7H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82560-12-1
Molecular Formula:
C7H13N3
Molecular Weight:
139.202 g/mol
Names and Synonyms:
3-Amino-5-Tert-Butylpyrazole
1H-Pyrazol-3-amine, 5-(1,1-dimethylethyl)-
5-(1,1-Dimethylethyl)-1H-pyrazol-3-amine
5-Amino-3-tert-butyl-1H-pyrazole
3-tert-Butyl-5-aminopyrazole
3-tert-Butyl-1H-pyrazol-3-amine
5-Amino-3-tert-butylpyrazole
5-tert-Butyl-1H-pyrazol-3-ylamine
3-Amino-5-tert-butylpyrazole
3-Amino-5-tert-butyl-1H-pyrazole
5-tert-Butyl-1H-pyrazol-3-amine
5-tert-Butylpyrazole-3-amine
3-tert-Butyl-2H-pyrazol-5-amine
5-(tert-Butyl)-3-aminopyrazole
Identifiers:
SMILES:
CC(C)(C)c1cc(=N)[nH][nH]1
InChI:
InChI=1S/C7H13N3/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H3,8,9,10)
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 | 139.20 g/mol | Legacy Database |
| cas-canonical-smile | N=1NC(=CC1N)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H13N3/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H3,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=ZHBXGHWSVIBUCQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 80 °C None | Legacy Database |
| cas-name | 3-Amino-5-tert-butylpyrazole None | Legacy Database |
| LogP | 1.11977 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.202 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.110947416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.43 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.6981 | RDKit |
