Back to Search
3-Methylpyrazole-4-Boronic Acid Pinacol Ester
CAS: 936250-20-3 | C10H17BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
936250-20-3
Molecular Formula:
C10H17BN2O2
Molecular Mass:
208.07 g/mol
Names and Synonyms:
3-Methylpyrazole-4-Boronic Acid Pinacol Ester
1H-Pyrazole, 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
(3-Methyl-1H-pyrazol-4-yl)boronic acid pinacol ester
3-Methylpyrazole-4-boronic acid pinacol ester
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(methyl)-1H-pyrazole
Identifiers:
SMILES:
Cc1n[nH]cc1B1OC(C)(C)C(C)(C)O1
InChI:
InChI=1S/C10H17BN2O2/c1-7-8(6-12-13-7)11-14-9(2,3)10(4,5)15-11/h6H,1-5H3,(H,12,13)
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 |
| 208.06999999999996 g/mol | RDKit | |
| 208.13830818399998 g/mol | RDKit | |
| Canonical SMILES | N=1NC=C(B2OC(C)(C)C(O2)(C)C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H17BN2O2/c1-7-8(6-12-13-7)11-14-9(2,3)10(4,5)15-11/h6H,1-5H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=MSJAEFFWTBMIKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methylpyrazole-4-boronic acid pinacol ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.14 Ų | RDKit |
| LogP | 1.0173199999999998 | RDKit |
| Molar Refractivity | 59.04070000000004 | RDKit |
