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Molecule
1-Benzyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
CAS: 761446-45-1 · C16H21BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 761446-45-1
- Molecular Formula
- C16H21BN2O2
- Molecular Mass
- 284.17 g/mol
Identifiers
CAS Registry Number
761446-45-1
SMILES
CC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C
InChI Key
ZVPORPUUZXIPEF-UHFFFAOYSA-N
InChI
InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
Names and Synonyms
- 1-Benzyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole Systematic Name
- 1H-Pyrazole, 1-(phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 1-(Phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.17 g/mol | CAS Common Chemistry |
| 284.16800000000006 g/mol | RDKit | |
| 284.16960831200004 g/mol | RDKit | |
| 285.174 g/mol | chempirical lib | |
| Canonical SMILES | N1=CC(=CN1CC=2C=CC=CC2)B3OC(C)(C)C(O3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVPORPUUZXIPEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.28 Ų | RDKit |
| LogP | 2.2306 | RDKit |
| Molar Refractivity | 83.48700000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| Exact Mass | 284.168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 284.17 g/mol. Edit any field — others recompute live.
