5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole

C16H21BF4N2O2 — CID 171111648

IUPAC5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole
SMILESCC1(C)OB(C(F)=Cc2c(C(F)(F)F)n[nH]c2C2CCC2)OC1(C)C
InChIInChI=1S/C16H21BF4N2O2/c1-14(2)15(3,4)25-17(24-14)11(18)8-10-12(9-6-5-7-9)22-23-13(10)16(19,20)21/h8-9H,5-7H2,1-4H3,(H,22,23)
InChIKeyQERVQFOXSASQMD-UHFFFAOYSA-N
MW360.16 g/mol
LogP4.64
Rot. Bonds3

About 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole

5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 171111648) has the molecular formula C16H21BF4N2O2 and a molecular weight of 360.16 g/mol. Its IUPAC name is 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole
PubChem CID171111648
Molecular FormulaC16H21BF4N2O2
Molecular Weight360.16 g/mol
Exact Mass360.16
IUPAC Name5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole
SMILESCC1(C)OB(C(F)=Cc2c(C(F)(F)F)n[nH]c2C2CCC2)OC1(C)C
InChIInChI=1S/C16H21BF4N2O2/c1-14(2)15(3,4)25-17(24-14)11(18)8-10-12(9-6-5-7-9)22-23-13(10)16(19,20)21/h8-9H,5-7H2,1-4H3,(H,22,23)
InChIKeyQERVQFOXSASQMD-UHFFFAOYSA-N
XLogP4.64
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole (CID 171111648) is 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole is CC1(C)OB(C(F)=Cc2c(C(F)(F)F)n[nH]c2C2CCC2)OC1(C)C.
What is the InChIKey of 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is QERVQFOXSASQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF4N2O2/c1-14(2)15(3,4)25-17(24-14)11(18)8-10-12(9-6-5-7-9)22-23-13(10)16(19,20)21/h8-9H,5-7H2,1-4H3,(H,22,23).
What are the key properties of 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole?
5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 360.16 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 171111648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).