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1-Methyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
CAS: 761446-44-0 | C10H17BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
761446-44-0
Molecular Formula:
C10H17BN2O2
Molecular Mass:
208.07 g/mol
Names and Synonyms:
1-Methyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
1H-Pyrazole, 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
1-Methylpyrazole-4-boronic acid pinacol ester
2-(1-Methylpyrazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-methyl-1H-pyrazole
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole
1-Methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
(1-Methyl-1H-pyrazol-4-yl)boronic acid pinacol ester
1-Methyl-1H-pyrazole-4-boronic acid pinacol ester
1-Methyl-4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Identifiers:
SMILES:
Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChI:
InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h6-7H,1-5H3
Key Properties
Melting Point
67-69 °C
CAS Common Chemistry
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 | 208.07 g/mol | CAS Common Chemistry |
| 208.138308184 g/mol | RDKit | |
| Canonical SMILES | N1=CC(=CN1C)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h6-7H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCNGGGYMLHAMJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-69 °C | CAS Common Chemistry |
| Name | 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.28 Ų | RDKit |
| LogP | 0.7192999999999996 | RDKit |
| Molar Refractivity | 58.92400000000004 | RDKit |
