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1H-Pyrazole-4-Methanol
CAS: 25222-43-9 | C4H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25222-43-9
Molecular Formula:
C4H6N2O
Molecular Weight:
98.10499999999999 g/mol
Names and Synonyms:
1H-Pyrazole-4-Methanol
4-Hydroxymethyl-1H-pyrazole
(1H-Pyrazol-4-yl)methanol
4-Hydroxymethylpyrazole
Pyrazole-4-methanol
1H-Pyrazole-4-methanol
Identifiers:
SMILES:
OCc1cn[nH]c1
InChI:
InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,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 | 98.10 g/mol | Legacy Database |
| cas-canonical-smile | OCC=1C=NNC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=JRMKJOOJKCAEJK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1H-Pyrazole-4-methanol None | Legacy Database |
| LogP | -0.09800000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.048012812 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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 48.910000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.510499999999997 | RDKit |
