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3-Amino-5-Methylpyrazole
CAS: 31230-17-8 | C4H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31230-17-8
Molecular Formula:
C4H7N3
Molecular Weight:
97.12100000000001 g/mol
Names and Synonyms:
3-Amino-5-Methylpyrazole
1H-Pyrazol-3-amine, 5-methyl-
Pyrazole, 3-amino-5-methyl-
Pyrazole, 3(or 5)-amino-5(or 3)-methyl-
5-Methyl-1H-pyrazol-3-amine
3-Amino-5-methylpyrazole
3-Methyl-5-aminopyrazole
5-Amino-3-methylpyrazole
3-Methyl-5-pyrazolamine
5-Amino-3-methyl-1H-pyrazole
3-Amino-5-methyl-1H-pyrazole
5-Methylpyrazol-3-ylamine
5-Methyl-1H-pyrazol-3-ylamine
5-Methyl-3-aminopyrazole
5-Methyl-2H-pyrazol-3-ylamine
5-Methylpyrazol-3-amine
5-Methyl-3-amino-1H-pyrazole
Identifiers:
SMILES:
Cc1cc(=N)[nH][nH]1
InChI:
InChI=1S/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)
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 | 213 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | N=1NC(=CC1N)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=FYTLHYRDGXRYEY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 94 °C None | Legacy Database |
| cas-name | 3-Amino-5-methylpyrazole None | Legacy Database |
| LogP | 0.13068999999999992 | 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 | 1 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 55.43 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.7351 | RDKit |
