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Molecule
1-Ethylpyrazole-4-Boronic Acid Pinacol Ester
CAS: 847818-70-6 · C11H19BN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 847818-70-6
- Molecular Formula
- C11H19BN2O2
- Molecular Mass
- 222.10 g/mol
Identifiers
CAS Registry Number
847818-70-6
SMILES
CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChI Key
UGCRHVPUHAXAAE-UHFFFAOYSA-N
InChI
InChI=1S/C11H19BN2O2/c1-6-14-8-9(7-13-14)12-15-10(2,3)11(4,5)16-12/h7-8H,6H2,1-5H3
Names and Synonyms
- 1-Ethylpyrazole-4-Boronic Acid Pinacol Ester Systematic Name
- 1H-Pyrazole, 1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 1-Ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- (1-Ethyl-1H-pyrazol-4-yl)boronic acid pinacol ester Synonym
- 1-Ethylpyrazole-4-boronic acid pinacol ester Synonym
- 1-Ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole Synonym
- 2-(1-Ethyl-1H-pyrazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 1-Ethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.10 g/mol | CAS Common Chemistry |
| 222.153958248 g/mol | RDKit | |
| 222.097 g/mol | RDKit | |
| 223.103 g/mol | chempirical lib | |
| Canonical SMILES | N1=CC(=CN1CC)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H19BN2O2/c1-6-14-8-9(7-13-14)12-15-10(2,3)11(4,5)16-12/h7-8H,6H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UGCRHVPUHAXAAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-45 °C | CAS Common Chemistry |
| Name | 1-Ethylpyrazole-4-boronic acid pinacol ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.28 Ų | RDKit |
| LogP | 1.2021999999999997 | RDKit |
| 1.2022 | RDKit | |
| Molar Refractivity | 63.61700000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 222.09699999999998 g/mol | RDKit |
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
160
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100
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40
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 = 222.10 g/mol. Edit any field — others recompute live.
