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1,3,5-Trimethyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
CAS: 844891-04-9 | C12H21BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
844891-04-9
Molecular Formula:
C12H21BN2O2
Molecular Mass:
236.12 g/mol
Names and Synonyms:
1,3,5-Trimethyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
1H-Pyrazole, 1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
(1,3,5-Trimethyl-1H-pyrazol-4-yl)boronic acid pinacol ester
2-(1,3,5-Trimethylpyrazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
1,3,5-Trimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1,3,5-Trimethyl-1H-pyrazole-4-boronic acid pinacol ester
Identifiers:
SMILES:
Cc1nn(C)c(C)c1B1OC(C)(C)C(C)(C)O1
InChI:
InChI=1S/C12H21BN2O2/c1-8-10(9(2)15(7)14-8)13-16-11(3,4)12(5,6)17-13/h1-7H3
Key Properties
Melting Point
98-100 °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 | 236.12 g/mol | CAS Common Chemistry |
| 236.12399999999997 g/mol | RDKit | |
| 236.16960831199998 g/mol | RDKit | |
| Canonical SMILES | N1=C(C(B2OC(C)(C)C(O2)(C)C)=C(N1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H21BN2O2/c1-8-10(9(2)15(7)14-8)13-16-11(3,4)12(5,6)17-13/h1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZNGYNMIIVJWSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-100 °C | CAS Common Chemistry |
| Name | 1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.3361399999999997 | RDKit |
| Molar Refractivity | 68.39800000000005 | RDKit |
