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Molecule
1-Cyclobutyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
CAS: 1002309-48-9 · C13H21BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1002309-48-9
- Molecular Formula
- C13H21BN2O2
- Molecular Mass
- 248.14 g/mol
Identifiers
CAS Registry Number
1002309-48-9
SMILES
CC1(C)OB(c2cnn(C3CCC3)c2)OC1(C)C
InChI Key
OBCTWWFLJFCNPC-UHFFFAOYSA-N
InChI
InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-15-16(9-10)11-6-5-7-11/h8-9,11H,5-7H2,1-4H3
Names and Synonyms
- 1-Cyclobutyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole Systematic Name
- 1H-Pyrazole, 1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 1-Cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- 1-Cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.14 g/mol | CAS Common Chemistry |
| 248.16960831199998 g/mol | RDKit | |
| 248.135 g/mol | RDKit | |
| 249.141 g/mol | chempirical lib | |
| Canonical SMILES | N1=CC(=CN1C2CCC2)B3OC(C)(C)C(O3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-15-16(9-10)11-6-5-7-11/h8-9,11H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBCTWWFLJFCNPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.28 Ų | RDKit |
| LogP | 1.9072999999999998 | RDKit |
| 1.9073 | RDKit | |
| Molar Refractivity | 70.83100000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| Exact Mass | 248.13499999999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 248.14 g/mol. Edit any field — others recompute live.
