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Molecule
1-Methyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
CAS: 761446-44-0 · C10H17BN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 761446-44-0
- Molecular Formula
- C10H17BN2O2
- Molecular Mass
- 208.07 g/mol
Identifiers
CAS Registry Number
761446-44-0
SMILES
Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChI Key
UCNGGGYMLHAMJG-UHFFFAOYSA-N
InChI
InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h6-7H,1-5H3
Names and Synonyms
- 1-Methyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole Systematic Name
- 2-(1-Methylpyrazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 1H-Pyrazole, 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole Synonym
- 1-Methylpyrazole-4-boronic acid pinacol ester Synonym
- 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-methyl-1H-pyrazole Synonym
- 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole Synonym
- 1-Methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- (1-Methyl-1H-pyrazol-4-yl)boronic acid pinacol ester Synonym
- 1-Methyl-1H-pyrazole-4-boronic acid pinacol ester Synonym
- 1-Methyl-4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N1=CC(=CN1C)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h6-7H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCNGGGYMLHAMJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-69 °C | CAS Common Chemistry |
| Name | 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | CAS Common Chemistry |
| Molecular Mass | 208.07 g/mol | RDKit |
| 208.138308184 g/mol | RDKit | |
| 209.076 g/mol | chempirical lib | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.28 Ų | RDKit |
| LogP | 0.7192999999999996 | RDKit |
| 0.7193 | RDKit | |
| Molar Refractivity | 58.92400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 208.07 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 208.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17BN2O2.
