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1-Propyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
CAS: 827614-69-7 | C12H21BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
827614-69-7
Molecular Formula:
C12H21BN2O2
Molecular Mass:
236.12 g/mol
Names and Synonyms:
1-Propyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
1H-Pyrazole, 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-Propyl-1H-pyrazole-4-boronic acid pinacol ester
1-Propylpyrazole-4-boronic acid pinacol ester
1-Propyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Identifiers:
SMILES:
CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChI:
InChI=1S/C12H21BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h8-9H,6-7H2,1-5H3
Key Properties
Boiling Point
100-102 °C @ Press: 0.04 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | |
| 236.169608312 g/mol | RDKit | |
| Boiling Point | 100-102 °C @ Press: 0.04 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=CC(=CN1CCC)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H21BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h8-9H,6-7H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKLGYJWLZWMIDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propyl-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 | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.28 Ų | RDKit |
| LogP | 1.5922999999999998 | RDKit |
| Molar Refractivity | 68.23400000000005 | RDKit |
