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Ethyl Α,Α-Dimethyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole-1-Acetate
CAS: 1201657-32-0 | C15H25BN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1201657-32-0
Molecular Formula:
C15H25BN2O4
Molecular Mass:
308.19 g/mol
Names and Synonyms:
Ethyl Α,Α-Dimethyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole-1-Acetate
1H-Pyrazole-1-acetic acid, α,α-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester
Ethyl α,α-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate
Identifiers:
SMILES:
CCOC(=O)C(C)(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChI:
InChI=1S/C15H25BN2O4/c1-8-20-12(19)13(2,3)18-10-11(9-17-18)16-21-14(4,5)15(6,7)22-16/h9-10H,8H2,1-7H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 308.19 g/mol | CAS Common Chemistry |
| 308.187 g/mol | RDKit | |
| 308.19073768000004 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(N1N=CC(=C1)B2OC(C)(C)C(O2)(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H25BN2O4/c1-8-20-12(19)13(2,3)18-10-11(9-17-18)16-21-14(4,5)15(6,7)22-16/h9-10H,8H2,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FIXNVGDENQNXPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl α,α-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 1.4804999999999993 | RDKit |
| Molar Refractivity | 83.89800000000005 | RDKit |
