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Molecule
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
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Basic Information
- CAS Registry Number
- 864754-16-5
- Molecular Formula
- C13H21BN2O4
- Molecular Mass
- 280.133 g/mol
Identifiers
CAS Registry Number
864754-16-5
SMILES
CCOC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChI Key
YUEZJHOSHBTWPV-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole-1-Acetate Systematic Name
- 1H-Pyrazole-1-acetic acid, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester Synonym
- Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate Synonym
- Ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetate Synonym
- 1-(Ethoxycarbonylmethyl)pyrazole-4-boronic acid pinacol ester Synonym
- Ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 280.133 g/mol | RDKit |
| 280.15943755200004 g/mol | RDKit | |
| 281.139 g/mol | chempirical lib | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.58 Ų | RDKit |
| 68.79 Ų | chempirical lib | |
| LogP | 0.7453999999999996 | RDKit |
| 0.7454 | RDKit | |
| Molar Refractivity | 74.57600000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 280.13 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 280.13 g/mol. Edit any field — others recompute live.
