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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
Names and Synonyms:
1-Cyclobutyl-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazole
1H-Pyrazole, 1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
1-Cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-Cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Identifiers:
SMILES:
CC1(C)OB(c2cnn(C3CCC3)c2)OC1(C)C
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 | 248.14 g/mol | CAS Common Chemistry |
| 248.13499999999996 g/mol | RDKit | |
| 248.16960831199998 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 70.83100000000005 | RDKit |
