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1H-Pyrazol-3-Amine
CAS: 1820-80-0 | C3H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1820-80-0
Molecular Formula:
C3H5N3
Molecular Weight:
83.094 g/mol
Names and Synonyms:
1H-Pyrazol-3-Amine
Synonym
3-Amino-2H-pyrazole
Synonym
1H-Pyrazol-3-amine
Synonym
Pyrazole, 3-amino-
Synonym
Pyrazole, 3(or 5)-amino-
Synonym
3-Aminopyrazole
Synonym
5-Aminopyrazole
Synonym
3(5)-Aminopyrazole
Synonym
5-Pyrazolamine
Synonym
1H-Pyrazol-5-amine
Synonym
3-Amino-1H-pyrazole
Synonym
(5-1H-Pyrazolyl)amine
Synonym
1H-Pyrazol-3-ylamine
Synonym
NSC 76122
Synonym
1H-Pyrazole-3-amine
Synonym
3-AP
Synonym
2H-Pyrazol-3-ylamine
Synonym
Identifiers:
SMILES:
N=c1cc[nH][nH]1
InChI:
InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.094 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.04834715999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.17773000000000005 | RDKit |
| molecular_mass | 83.09 g/mol | Legacy Database |
| cas-boiling-point | 146-148 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | N=1NC=CC1N None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=JVVRJMXHNUAPHW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 36-38 °C None | Legacy Database |
| cas-name | 1H-Pyrazol-3-amine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.9981 | RDKit |