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Molecule
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
Identifiers
CAS Registry Number
1201657-32-0
SMILES
CCOC(=O)C(C)(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChI Key
FIXNVGDENQNXPD-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl Α,Α-Dimethyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole-1-Acetate Systematic Name
- 1H-Pyrazole-1-acetic acid, α,α-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester Synonym
- Ethyl α,α-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.19 g/mol | CAS Common Chemistry |
| 308.19073768000004 g/mol | RDKit | |
| 308.187 g/mol | RDKit | |
| 309.193 g/mol | chempirical lib | |
| 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 |
| 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 | 1.4804999999999993 | RDKit |
| 1.4805 | RDKit | |
| Molar Refractivity | 83.89800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 308.187 g/mol | RDKit |
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 = 308.19 g/mol. Edit any field — others recompute live.
