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1H-Pyrazol-4-Amine
CAS: 28466-26-4 | C3H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28466-26-4
Molecular Formula:
C3H5N3
Molecular Weight:
83.094 g/mol
Names and Synonyms:
1H-Pyrazol-4-Amine
Common Name
1H-Pyrazol-4-ylamine
Synonym
4-Amino-1H-pyrazole
Synonym
4-Aminopyrazole
Synonym
Pyrazole, 4-amino-
Synonym
1H-Pyrazol-4-amine
Synonym
Identifiers:
SMILES:
Nc1cn[nH]c1
InChI:
InChI=1S/C3H5N3/c4-3-1-5-6-2-3/h1-2H,4H2,(H,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 | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 54.699999999999996 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.008099999999999885 | RDKit |
| molecular_mass | 83.09 g/mol | Legacy Database |
| cas-canonical-smile | N1=CC(N)=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N3/c4-3-1-5-6-2-3/h1-2H,4H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=AXINVSXSGNSVLV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 81 °C None | Legacy Database |
| cas-name | 1H-Pyrazol-4-amine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.000100000000003 | RDKit |