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1,3,5-Trimethyl-1H-Pyrazol-4-Amine
CAS: 28466-21-9 | C6H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28466-21-9
Molecular Formula:
C6H11N3
Molecular Weight:
125.175 g/mol
Names and Synonyms:
1,3,5-Trimethyl-1H-Pyrazol-4-Amine
4-Amino-1,3,5-trimethyl-1H-pyrazole
4-Amino-2,3,5-trimethyl-2H-pyrazole
(1,3,5-Trimethyl-1H-pyrazol-4-yl)amine
1,3,5-Trimethyl-4-pyrazolamine
4-Amino-1,3,5-trimethylpyrazole
1,3,5-Trimethyl-1H-pyrazol-4-amine
Pyrazole, 4-amino-1,3,5-trimethyl-
1H-Pyrazol-4-amine, 1,3,5-trimethyl-
Identifiers:
SMILES:
Cc1nn(C)c(C)c1N
InChI:
InChI=1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3
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 | 125.18 g/mol | Legacy Database |
| cas-canonical-smile | N1=C(C(N)=C(N1C)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SSDGMKHZMNTWLS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 103-105 °C @ Solvent: Chloroform None | Legacy Database |
| cas-name | 1,3,5-Trimethyl-1H-pyrazol-4-amine None | Legacy Database |
| LogP | 0.6191399999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.09529735199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 43.84 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.09439999999999 | RDKit |
