Back to Search
Molecule
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 Mass
- 84.08 g/mol
Identifiers
CAS Registry Number
137-45-1
SMILES
Oc1cc[nH]n1
InChI Key
XBYRMPXUBGMOJC-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)
Names and Synonyms
- Pyrazol-5-Ol Common Name
- 1H-Pyrazol-5-ol Synonym
- 3-Pyrazoline-5-one Synonym
- 4-Pyrazolin-3-one Synonym
- NSC 520837 Synonym
- 1,2-Dihydropyrazol-3-one Synonym
- 1H-Pyrazol-3(2H)-one Synonym
- 2,3-Dihydro-1H-pyrazol-3-one Synonym
- 3H-Pyrazol-3-one, 1,2-dihydro- Synonym
- 3-Pyrazolin-5-one Synonym
- Pyrazol-3(or 5)-ol Synonym
- 1,2-Dihydro-3H-pyrazol-3-one Synonym
- 3-Pyrazolone Synonym
- 1H-Pyrazol-3-ol Synonym
- Pyrazol-5-ol Synonym
- 3-Hydroxypyrazole Synonym
- Pyrazol-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.08 g/mol | CAS Common Chemistry |
| 84.078 g/mol | RDKit | |
| 85.086 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CNN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=XBYRMPXUBGMOJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-162 °C | CAS Common Chemistry |
| Name | Pyrazol-5-ol | 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 | 48.91 Ų | RDKit |
| 44.26 Ų | chempirical lib | |
| LogP | 0.11529999999999996 | RDKit |
| 0.1153 | RDKit | |
| Molar Refractivity | 20.252499999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 84.032362748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 84.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N2O.
