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Molecule
1H-Pyrazol-3-Amine
CAS: 1820-80-0 · C3H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1820-80-0
- Molecular Formula
- C3H5N3
- Molecular Mass
- 83.09 g/mol
Identifiers
CAS Registry Number
1820-80-0
SMILES
N=c1cc[nH][nH]1
InChI Key
JVVRJMXHNUAPHW-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6)
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.09 g/mol | CAS Common Chemistry |
| 83.094 g/mol | RDKit | |
| Canonical SMILES | N=1NC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=JVVRJMXHNUAPHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36-38 °C | CAS Common Chemistry |
| Name | 1H-Pyrazol-3-amine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.43 Ų | RDKit |
| LogP | -0.17773000000000005 | RDKit |
| -0.1777 | RDKit | |
| Molar Refractivity | 20.9981 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 83.04834715999999 g/mol | RDKit |
| Boiling Point | 146-148 °C @ 11 Torr | CAS Common Chemistry |
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.
