Back to Search
Molecule
1-Isobutyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
CAS: 827614-66-4 · C13H23BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 827614-66-4
- Molecular Formula
- C13H23BN2O2
- Molecular Mass
- 250.15099999999995 g/mol
Identifiers
CAS Registry Number
827614-66-4
SMILES
CC(C)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChI Key
YMEBZRNYQBODKB-UHFFFAOYSA-N
InChI
InChI=1S/C13H23BN2O2/c1-10(2)8-16-9-11(7-15-16)14-17-12(3,4)13(5,6)18-14/h7,9-10H,8H2,1-6H3
Names and Synonyms
- 1-Isobutyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole Synonym
- 1H-Pyrazole, 1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 1-(2-Methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 1-Isobutylpyrazole-4-boronic acid pinacol ester Synonym
- 1-(2-Methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole Synonym
- 1-(2-Methylpropyl)-4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N1=CC(=CN1CC(C)C)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H23BN2O2/c1-10(2)8-16-9-11(7-15-16)14-17-12(3,4)13(5,6)18-14/h7,9-10H,8H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YMEBZRNYQBODKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | CAS Common Chemistry |
| Molecular Mass | 250.15099999999995 g/mol | RDKit |
| 250.185258376 g/mol | RDKit | |
| 250.151 g/mol | RDKit | |
| 251.157 g/mol | chempirical lib | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.28 Ų | RDKit |
| LogP | 1.8382999999999998 | RDKit |
| 1.8383 | RDKit | |
| Molar Refractivity | 72.78100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 250.15 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 250.15 g/mol. Edit any field — others recompute live.
