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Ethyl 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole-1-Acetate
CAS: 864754-16-5 | C13H21BN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
864754-16-5
Molecular Formula:
C13H21BN2O4
Molecular Mass:
280.13 g/mol
Names and Synonyms:
Ethyl 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole-1-Acetate
1H-Pyrazole-1-acetic acid, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester
Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate
Ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetate
1-(Ethoxycarbonylmethyl)pyrazole-4-boronic acid pinacol ester
Ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate
Identifiers:
SMILES:
CCOC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChI:
InChI=1S/C13H21BN2O4/c1-6-18-11(17)9-16-8-10(7-15-16)14-19-12(2,3)13(4,5)20-14/h7-8H,6,9H2,1-5H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.13 g/mol | CAS Common Chemistry |
| 280.133 g/mol | RDKit | |
| 280.15943755200004 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CN1N=CC(=C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21BN2O4/c1-6-18-11(17)9-16-8-10(7-15-16)14-19-12(2,3)13(4,5)20-14/h7-8H,6,9H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUEZJHOSHBTWPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.58 Ų | RDKit |
| LogP | 0.7453999999999996 | RDKit |
| Molar Refractivity | 74.57600000000005 | RDKit |
