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Molecule
1-(Tetrahydro-2H-Pyran-2-Yl)-1H-Pyrazole-5-Boronic Acid Pinacol Ester
CAS: 903550-26-5 · C14H23BN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 903550-26-5
- Molecular Formula
- C14H23BN2O3
- Molecular Mass
- 278.16 g/mol
Identifiers
CAS Registry Number
903550-26-5
SMILES
CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C
InChI Key
ZZRFDLHBMBHJTI-UHFFFAOYSA-N
InChI
InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3
Names and Synonyms
- 1-(Tetrahydro-2H-Pyran-2-Yl)-1H-Pyrazole-5-Boronic Acid Pinacol Ester Systematic Name
- 1H-Pyrazole, 1-(tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid pinacol ester Synonym
- [1-(Tetrahydropyran-2-yl)-1H-pyrazol-5-yl]boronic acid pinacol ester Synonym
- 1-(Tetrahydropyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 1-Tetrahydropyran-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole Synonym
- 1-(Oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole Synonym
- 1-(Oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.16 g/mol | CAS Common Chemistry |
| 278.16099999999994 g/mol | RDKit | |
| 278.180172996 g/mol | RDKit | |
| 278.161 g/mol | RDKit | |
| Canonical SMILES | N1=CC=C(B2OC(C)(C)C(O2)(C)C)N1C3OCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZRFDLHBMBHJTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid pinacol ester | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.510000000000005 Ų | RDKit |
| 45.51 Ų | RDKit | |
| 43.06 Ų | chempirical lib | |
| LogP | 1.8813999999999995 | RDKit |
| 1.8814 | RDKit | |
| Molar Refractivity | 76.78300000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 278.159 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 278.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H23BN2O3.
