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1-Methyl-1H-Pyrazole-5-Methanol
CAS: 84547-61-5 | C5H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84547-61-5
Molecular Formula:
C5H8N2O
Molecular Mass:
112.13 g/mol
Names and Synonyms:
1-Methyl-1H-Pyrazole-5-Methanol
1H-Pyrazole-5-methanol, 1-methyl-
1-Methyl-1H-pyrazole-5-methanol
1-Methyl-5-pyrazolemethanol
2-Methyl-2H-pyrazol-3-ylmethanol
5-(Hydroxymethyl)-1-methylpyrazole
(1-Methyl-1H-pyrazol-5-yl)methanol
(2-Methylpyrazol-3-yl)methanol
Identifiers:
SMILES:
Cn1nccc1CO
InChI:
InChI=1S/C5H8N2O/c1-7-5(4-8)2-3-6-7/h2-3,8H,4H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.13199999999999 g/mol | RDKit | |
| 112.063662876 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC=NN1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O/c1-7-5(4-8)2-3-6-7/h2-3,8H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQFOGLYQVFBDEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-1H-pyrazole-5-methanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | -0.08759999999999996 | RDKit |
| Molar Refractivity | 29.130799999999986 | RDKit |
