Back to Search
1-(Tetrahydro-2H-Pyran-4-Yl)-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
CAS: 1040377-03-4 | C14H23BN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1040377-03-4
Molecular Formula:
C14H23BN2O3
Molecular Mass:
278.16 g/mol
Names and Synonyms:
1-(Tetrahydro-2H-Pyran-4-Yl)-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
1H-Pyrazole, 1-(tetrahydro-2H-pyran-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
1-(Tetrahydro-2H-pyran-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-(Tetrahydropyran-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-(Tetrahydropyran-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
1-(Oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Identifiers:
SMILES:
CC1(C)OB(c2cnn(C3CCOCC3)c2)OC1(C)C
InChI:
InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-5-7-18-8-6-12/h9-10,12H,5-8H2,1-4H3
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 | 278.16 g/mol | CAS Common Chemistry |
| 278.161 g/mol | RDKit | |
| 278.180172996 g/mol | RDKit | |
| Canonical SMILES | N1=CC(=CN1C2CCOCC2)B3OC(C)(C)C(O3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-5-7-18-8-6-12/h9-10,12H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOOVIFJKQGYEON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Tetrahydro-2H-pyran-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.510000000000005 Ų | RDKit |
| LogP | 1.5337999999999992 | RDKit |
| Molar Refractivity | 77.03300000000004 | RDKit |
