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Molecule
3-(1,1-Dimethylethyl)-1-Methyl-1H-Pyrazol-5-Amine
CAS: 118430-73-2 · C8H15N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118430-73-2
- Molecular Formula
- C8H15N3
- Molecular Mass
- 153.23 g/mol
Identifiers
CAS Registry Number
118430-73-2
SMILES
Cn1nc(C(C)(C)C)cc1N
InChI Key
XSCDSAMVQLKDNI-UHFFFAOYSA-N
InChI
InChI=1S/C8H15N3/c1-8(2,3)6-5-7(9)11(4)10-6/h5H,9H2,1-4H3
Names and Synonyms
- 3-(1,1-Dimethylethyl)-1-Methyl-1H-Pyrazol-5-Amine Synonym
- 1H-Pyrazol-5-amine, 3-(1,1-dimethylethyl)-1-methyl- Synonym
- 3-(1,1-Dimethylethyl)-1-methyl-1H-pyrazol-5-amine Synonym
- 5-Amino-3-tert-butyl-1-methylpyrazole Synonym
- 3-Amino-5-tert-butyl-1-methylisoxazole Synonym
- 5-Amino-1-methyl-3-tert-butylpyrazole Synonym
- (5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)amine Synonym
- 3-tert-Butyl-1-methyl-1H-pyrazol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.23 g/mol | CAS Common Chemistry |
| 153.22899999999998 g/mol | RDKit | |
| 153.229 g/mol | RDKit | |
| 154.237 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(C=C(N)N1C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N3/c1-8(2,3)6-5-7(9)11(4)10-6/h5H,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSCDSAMVQLKDNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | 3-(1,1-Dimethylethyl)-1-methyl-1H-pyrazol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.84 Ų | RDKit |
| LogP | 1.2998 | RDKit |
| Molar Refractivity | 46.32040000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 153.12659748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 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 = 153.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15N3.
