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Molecule
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
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Basic Information
- CAS Registry Number
- 827614-69-7
- Molecular Formula
- C12H21BN2O2
- Molecular Mass
- 236.12399999999997 g/mol
Identifiers
CAS Registry Number
827614-69-7
SMILES
CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChI Key
BKLGYJWLZWMIDO-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Propyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole Synonym
- 1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole Synonym
- 1H-Pyrazole, 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 1-Propyl-1H-pyrazole-4-boronic acid pinacol ester Synonym
- 1-Propylpyrazole-4-boronic acid pinacol ester Synonym
- 1-Propyl-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(=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 |
| Molecular Mass | 236.12399999999997 g/mol | RDKit |
| 236.169608312 g/mol | RDKit | |
| 236.124 g/mol | RDKit | |
| 237.13 g/mol | chempirical lib | |
| Heavy Atom Count | 17 | 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 | 1.5922999999999998 | RDKit |
| 1.5923 | RDKit | |
| Molar Refractivity | 68.23400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 236.12 g/mol | CAS Common Chemistry |
| Boiling Point | 100-102 °C @ 0.04 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 236.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H21BN2O2.
