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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 Weight:
99.09299999999999 g/mol
Names and Synonyms:
5-Amino-2,4-Dihydro-3H-Pyrazol-3-One
3-Amino-4,5-dihydro-1H-pyrazol-5-one
3-Amino-1,4-dihydropyrazol-5-one
3-Amino-5-oxo-4,5-dihydropyrazole
NSC 50565
NSC 34806
NSC 30480
3-Aminopyrazolone
3-Amino-2-pyrazolin-5-one
3-Amino-5-pyrazolone
5-Amino-2,4-dihydro-3H-pyrazol-3-one
3-Pyrazolidinone, 5-imino-
2-Pyrazolin-5-one, 3-amino-
3H-Pyrazol-3-one, 5-amino-2,4-dihydro-
Identifiers:
SMILES:
N=C1CC(O)=NN1
InChI:
InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7)
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 | 99.09299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.04326178 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 68.47 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.17153000000000018 | RDKit |
| molecular_mass | 99.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NN=C(N)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=UELIBMUMKLRTKJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 214-215 °C (decomp) None | Legacy Database |
| cas-name | 5-Amino-2,4-dihydro-3H-pyrazol-3-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.5432 | RDKit |
