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Molecule
1H-Pyrazol-4-Amine
CAS: 28466-26-4 · C3H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28466-26-4
- Molecular Formula
- C3H5N3
- Molecular Mass
- 83.09 g/mol
Identifiers
CAS Registry Number
28466-26-4
SMILES
Nc1cn[nH]c1
InChI Key
AXINVSXSGNSVLV-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N3/c4-3-1-5-6-2-3/h1-2H,4H2,(H,5,6)
Names and Synonyms
- 1H-Pyrazol-4-Amine Systematic Name
- 1H-Pyrazol-4-amine Synonym
- Pyrazole, 4-amino- Synonym
- 4-Aminopyrazole Synonym
- 4-Amino-1H-pyrazole Synonym
- 1H-Pyrazol-4-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.09 g/mol | CAS Common Chemistry |
| 83.094 g/mol | RDKit | |
| 84.102 g/mol | chempirical lib | |
| 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 |
| 54.7 Ų | RDKit | |
| 50.38 Ų | chempirical lib | |
| LogP | -0.008099999999999885 | RDKit |
| -0.0081 | RDKit | |
| Molar Refractivity | 23.000100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 83.04834715999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 83.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5N3.
