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1-Methyl-1H-Pyrazol-5-Amine
CAS: 1192-21-8 | C4H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1192-21-8
Molecular Formula:
C4H7N3
Molecular Weight:
97.12100000000001 g/mol
Names and Synonyms:
1-Methyl-1H-Pyrazol-5-Amine
3-Amino-2-methylpyrazole
2-Methylpyrazol-3-amine
5-Amino-1-methyl-1H-pyrazole
(1-Methyl-1H-pyrazol-5-yl)amine
NSC 76510
3-Amino-2-methyl-2H-pyrazole
2-Methyl-2H-pyrazol-3-ylamine
5-Amino-1-methylpyrazole
1-Methyl-1H-pyrazol-5-amine
Pyrazole, 5-amino-1-methyl-
1H-Pyrazol-5-amine, 1-methyl-
1-Methyl-5-aminopyrazole
Identifiers:
SMILES:
Cn1nccc1N
InChI:
InChI=1S/C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3
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 | 97.12 g/mol | Legacy Database |
| cas-boiling-point | 127 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | N1=CC=C(N)N1C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JESRNIJXVIFVOV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 71-72 °C None | Legacy Database |
| cas-name | 1-Methyl-1H-pyrazol-5-amine None | Legacy Database |
| LogP | 0.0023000000000000798 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 97.12100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.06399722399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 27.620399999999993 | RDKit |
