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Molecule
3-Methylpyrazole-4-Boronic Acid Pinacol Ester
CAS: 936250-20-3 · C10H17BN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 936250-20-3
- Molecular Formula
- C10H17BN2O2
- Molecular Mass
- 208.07 g/mol
Identifiers
CAS Registry Number
936250-20-3
SMILES
Cc1n[nH]cc1B1OC(C)(C)C(C)(C)O1
InChI Key
MSJAEFFWTBMIKT-UHFFFAOYSA-N
InChI
InChI=1S/C10H17BN2O2/c1-7-8(6-12-13-7)11-14-9(2,3)10(4,5)15-11/h6H,1-5H3,(H,12,13)
Names and Synonyms
- 3-Methylpyrazole-4-Boronic Acid Pinacol Ester Synonym
- 1H-Pyrazole, 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- (3-Methyl-1H-pyrazol-4-yl)boronic acid pinacol ester Synonym
- 3-Methylpyrazole-4-boronic acid pinacol ester Synonym
- 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(methyl)-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.07 g/mol | CAS Common Chemistry |
| 208.13830818399998 g/mol | RDKit | |
| 209.076 g/mol | chempirical lib | |
| Canonical SMILES | N=1NC=C(B2OC(C)(C)C(O2)(C)C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H17BN2O2/c1-7-8(6-12-13-7)11-14-9(2,3)10(4,5)15-11/h6H,1-5H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=MSJAEFFWTBMIKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methylpyrazole-4-boronic acid pinacol ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.14 Ų | RDKit |
| 42.82 Ų | chempirical lib | |
| LogP | 1.0173199999999998 | RDKit |
| 1.0173 | RDKit | |
| Molar Refractivity | 59.04070000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 208.06999999999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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.
External Resources
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MW = 208.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17BN2O2.
