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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 Mass:
83.09 g/mol
Names and Synonyms:
1H-Pyrazol-4-Amine
1H-Pyrazol-4-amine
Pyrazole, 4-amino-
4-Aminopyrazole
4-Amino-1H-pyrazole
1H-Pyrazol-4-ylamine
Identifiers:
SMILES:
Nc1cn[nH]c1
InChI:
InChI=1S/C3H5N3/c4-3-1-5-6-2-3/h1-2H,4H2,(H,5,6)
Key Properties
Melting Point
81 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.09 g/mol | CAS Common Chemistry |
| 83.094 g/mol | RDKit | |
| 83.04834715999999 g/mol | RDKit | |
| Canonical SMILES | N1=CC(N)=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3/c4-3-1-5-6-2-3/h1-2H,4H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=AXINVSXSGNSVLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | 1H-Pyrazol-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.699999999999996 Ų | RDKit |
| LogP | -0.008099999999999885 | RDKit |
| Molar Refractivity | 23.000100000000003 | RDKit |
