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Molecule
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 Mass
- 139.20 g/mol
Identifiers
CAS Registry Number
82560-12-1
SMILES
CC(C)(C)c1cc(=N)[nH][nH]1
InChI Key
ZHBXGHWSVIBUCQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H13N3/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H3,8,9,10)
Names and Synonyms
- 3-Amino-5-Tert-Butylpyrazole Synonym
- 1H-Pyrazol-3-amine, 5-(1,1-dimethylethyl)- Synonym
- 5-(1,1-Dimethylethyl)-1H-pyrazol-3-amine Synonym
- 5-Amino-3-tert-butyl-1H-pyrazole Synonym
- 3-tert-Butyl-5-aminopyrazole Synonym
- 3-tert-Butyl-1H-pyrazol-3-amine Synonym
- 5-Amino-3-tert-butylpyrazole Synonym
- 5-tert-Butyl-1H-pyrazol-3-ylamine Synonym
- 3-Amino-5-tert-butylpyrazole Synonym
- 3-Amino-5-tert-butyl-1H-pyrazole Synonym
- 5-tert-Butyl-1H-pyrazol-3-amine Synonym
- 5-tert-Butylpyrazole-3-amine Synonym
- 3-tert-Butyl-2H-pyrazol-5-amine Synonym
- 5-(tert-Butyl)-3-aminopyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.20 g/mol | CAS Common Chemistry |
| 139.202 g/mol | RDKit | |
| Canonical SMILES | N=1NC(=CC1N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N3/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H3,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZHBXGHWSVIBUCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | 3-Amino-5-tert-butylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.43 Ų | RDKit |
| LogP | 1.11977 | RDKit |
| 1.1198 | RDKit | |
| Molar Refractivity | 39.6981 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 139.110947416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 139.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13N3.
