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Molecule
5-Amino-2,4-Dihydro-3H-Pyrazol-3-One
CAS: 6126-22-3 · C3H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6126-22-3
- Molecular Formula
- C3H5N3O
- Molecular Mass
- 99.09 g/mol
Identifiers
CAS Registry Number
6126-22-3
SMILES
N=C1CC(O)=NN1
InChI Key
UELIBMUMKLRTKJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7)
Names and Synonyms
- 5-Amino-2,4-Dihydro-3H-Pyrazol-3-One Systematic Name
- 3H-Pyrazol-3-one, 5-amino-2,4-dihydro- Synonym
- 2-Pyrazolin-5-one, 3-amino- Synonym
- 3-Pyrazolidinone, 5-imino- Synonym
- 5-Amino-2,4-dihydro-3H-pyrazol-3-one Synonym
- 3-Amino-5-pyrazolone Synonym
- 3-Amino-2-pyrazolin-5-one Synonym
- 3-Aminopyrazolone Synonym
- NSC 30480 Synonym
- NSC 34806 Synonym
- NSC 50565 Synonym
- 3-Amino-5-oxo-4,5-dihydropyrazole Synonym
- 3-Amino-1,4-dihydropyrazol-5-one Synonym
- 3-Amino-4,5-dihydro-1H-pyrazol-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.09 g/mol | CAS Common Chemistry |
| 99.09299999999999 g/mol | RDKit | |
| 99.093 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=UELIBMUMKLRTKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-215 °C (decomp) | CAS Common Chemistry |
| Name | 5-Amino-2,4-dihydro-3H-pyrazol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.47 Ų | RDKit |
| LogP | -0.17153000000000018 | RDKit |
| -0.1715 | RDKit | |
| Molar Refractivity | 25.5432 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 99.04326178 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 99.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5N3O.
