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1,3-Dimethyl-1H-Pyrazol-5-Amine
CAS: 3524-32-1 | C5H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3524-32-1
Molecular Formula:
C5H9N3
Molecular Weight:
111.14800000000002 g/mol
Names and Synonyms:
1,3-Dimethyl-1H-Pyrazol-5-Amine
1H-Pyrazol-5-amine, 1,3-dimethyl-
Pyrazole, 5-amino-1,3-dimethyl-
1,3-Dimethyl-1H-pyrazol-5-amine
5-Amino-1,3-dimethylpyrazole
5-Amino-1,3-dimethyl-1H-pyrazole
1,3-Dimethyl-5-aminopyrazole
1,3-Dimethyl-5-pyrazolamine
1,3-Dimethyl-5-amino-1H-pyrazole
2,5-Dimethyl-2H-pyrazol-3-ylamine
3-Amino-2,5-dimethyl-2H-pyrazole
(1,3-Dimethyl-1H-pyrazol-5-yl)amine
2,5-Dimethylpyrazol-3-amine
Identifiers:
SMILES:
Cc1cc(N)n(C)n1
InChI:
InChI=1S/C5H9N3/c1-4-3-5(6)8(2)7-4/h3H,6H2,1-2H3
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 | 111.15 g/mol | Legacy Database |
cas-boiling-point | 121-123 °C @ Press: 9 Torr None | Legacy Database |
cas-canonical-smile | N1=C(C=C(N)N1C)C None | Legacy Database |
cas-inchi | InChI=1S/C5H9N3/c1-4-3-5(6)8(2)7-4/h3H,6H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=ZFDGMMZLXSFNFU-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 78-79 °C None | Legacy Database |
cas-name | 1,3-Dimethyl-1H-pyrazol-5-amine None | Legacy Database |
LogP | 0.31072 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 111.14800000000002 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 111.07964728799999 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 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 | 32.35739999999999 | RDKit |