3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole

C12H18BF3N2O2 — CID 123802118

IUPAC3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H18BF3N2O2/c1-8-9(6-18(17-8)7-12(14,15)16)13-19-10(2,3)11(4,5)20-13/h6H,7H2,1-5H3
InChIKeyVXGZBDIMTOHAKJ-UHFFFAOYSA-N
MW290.09 g/mol
LogP2.05
Rot. Bonds2

About 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole

3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 123802118) has the molecular formula C12H18BF3N2O2 and a molecular weight of 290.09 g/mol. Its IUPAC name is 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID123802118
Molecular FormulaC12H18BF3N2O2
Molecular Weight290.09 g/mol
Exact Mass290.14
IUPAC Name3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H18BF3N2O2/c1-8-9(6-18(17-8)7-12(14,15)16)13-19-10(2,3)11(4,5)20-13/h6H,7H2,1-5H3
InChIKeyVXGZBDIMTOHAKJ-UHFFFAOYSA-N
XLogP2.05
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 42647313
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 46738012
1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 46738026
1,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 42647316
1H-Pyrazole, 1-ethyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
CID 66509544
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 68923586
1-methyl-3-(propan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 75356280
1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 77230815
3-ethyl-1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 79661133
1-ethyl-3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 79661470
3-methyl-1-(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 79661556
5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 86713877

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 123802118) is 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole is Cc1nn(CC(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is VXGZBDIMTOHAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BF3N2O2/c1-8-9(6-18(17-8)7-12(14,15)16)13-19-10(2,3)11(4,5)20-13/h6H,7H2,1-5H3.
What are the key properties of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 290.09 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 123802118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).