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Molecule
1-(1-Ethoxyethyl)-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
CAS: 1029716-44-6 · C13H23BN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1029716-44-6
- Molecular Formula
- C13H23BN2O3
- Molecular Mass
- 266.15 g/mol
Identifiers
CAS Registry Number
1029716-44-6
SMILES
CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChI Key
IZKVGEWCELXYRI-UHFFFAOYSA-N
InChI
InChI=1S/C13H23BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h8-10H,7H2,1-6H3
Names and Synonyms
- 1-(1-Ethoxyethyl)-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole Synonym
- 1H-Pyrazole, 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 1-(1-Ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N1=CC(=CN1C(OCC)C)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H23BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h8-10H,7H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZKVGEWCELXYRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | CAS Common Chemistry |
| Molecular Mass | 266.15 g/mol | RDKit |
| 266.180172996 g/mol | RDKit | |
| 267.156 g/mol | chempirical lib | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.510000000000005 Ų | RDKit |
| 45.51 Ų | RDKit | |
| LogP | 1.7372999999999996 | RDKit |
| 1.7373 | RDKit | |
| Molar Refractivity | 74.28000000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 266.15 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 266.15 g/mol. Edit any field — others recompute live.
