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3-(1,1-Dimethylethyl)-1-Methyl-1H-Pyrazol-5-Amine
CAS: 118430-73-2 | C8H15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118430-73-2
Molecular Formula:
C8H15N3
Molecular Weight:
153.22899999999998 g/mol
Names and Synonyms:
3-(1,1-Dimethylethyl)-1-Methyl-1H-Pyrazol-5-Amine
1H-Pyrazol-5-amine, 3-(1,1-dimethylethyl)-1-methyl-
3-(1,1-Dimethylethyl)-1-methyl-1H-pyrazol-5-amine
5-Amino-3-tert-butyl-1-methylpyrazole
3-Amino-5-tert-butyl-1-methylisoxazole
5-Amino-1-methyl-3-tert-butylpyrazole
(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)amine
3-tert-Butyl-1-methyl-1H-pyrazol-5-amine
Identifiers:
SMILES:
Cn1nc(C(C)(C)C)cc1N
InChI:
InChI=1S/C8H15N3/c1-8(2,3)6-5-7(9)11(4)10-6/h5H,9H2,1-4H3
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.23 g/mol | Legacy Database |
| cas-canonical-smile | N1=C(C=C(N)N1C)C(C)(C)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H15N3/c1-8(2,3)6-5-7(9)11(4)10-6/h5H,9H2,1-4H3 | Legacy Database | |
| cas-inchi-key | InChIKey=XSCDSAMVQLKDNI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 156-157 °C | Legacy Database | |
| cas-name | 3-(1,1-Dimethylethyl)-1-methyl-1H-pyrazol-5-amine | Legacy Database | |
| LogP | 1.2998 | RDKit | |
| Molecular | Molecular Weight | 153.22899999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.12659748 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 43.84 Ų | RDKit |
| Molar | Molar Refractivity | 46.32040000000002 | RDKit |
