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Pyrazol-5-Ol
CAS: 137-45-1 | C3H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
137-45-1
Molecular Formula:
C3H4N2O
Molecular Weight:
84.078 g/mol
Names and Synonyms:
Pyrazol-5-Ol
Common Name
3H-Pyrazol-3-one, 1,2-dihydro-
Synonym
2,3-Dihydro-1H-pyrazol-3-one
Synonym
1H-Pyrazol-3(2H)-one
Synonym
1,2-Dihydropyrazol-3-one
Synonym
NSC 520837
Synonym
4-Pyrazolin-3-one
Synonym
3-Pyrazoline-5-one
Synonym
1H-Pyrazol-5-ol
Synonym
Pyrazol-3-ol
Synonym
3-Hydroxypyrazole
Synonym
Pyrazol-5-ol
Synonym
1H-Pyrazol-3-ol
Synonym
3-Pyrazolone
Synonym
1,2-Dihydro-3H-pyrazol-3-one
Synonym
Pyrazol-3(or 5)-ol
Synonym
3-Pyrazolin-5-one
Synonym
Identifiers:
SMILES:
Oc1cc[nH]n1
InChI:
InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 84.08 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=CNN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=XBYRMPXUBGMOJC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 160-162 °C None | Legacy Database |
| cas-name | Pyrazol-5-ol None | Legacy Database |
| LogP | 0.11529999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.078 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.032362748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 48.91 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.252499999999998 | RDKit |