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

C19H30BFN2O2 — CID 171111627

IUPAC3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole
SMILESCC(C)Cc1[nH]nc(C2CCC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H30BFN2O2/c1-12(2)10-15-14(17(23-22-15)13-8-7-9-13)11-16(21)20-24-18(3,4)19(5,6)25-20/h11-13H,7-10H2,1-6H3,(H,22,23)
InChIKeyWPIBMILYKMLTMH-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.82
Rot. Bonds5

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

3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole (PubChem CID 171111627) has the molecular formula C19H30BFN2O2 and a molecular weight of 348.27 g/mol. Its IUPAC name is 3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole.

Molecular Properties

Compound Name3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole
PubChem CID171111627
Molecular FormulaC19H30BFN2O2
Molecular Weight348.27 g/mol
Exact Mass348.24
IUPAC Name3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole
SMILESCC(C)Cc1[nH]nc(C2CCC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H30BFN2O2/c1-12(2)10-15-14(17(23-22-15)13-8-7-9-13)11-16(21)20-24-18(3,4)19(5,6)25-20/h11-13H,7-10H2,1-6H3,(H,22,23)
InChIKeyWPIBMILYKMLTMH-UHFFFAOYSA-N
XLogP4.82
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.82
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 3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole?
The IUPAC name of 3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole (CID 171111627) is 3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole.
What is the SMILES notation for 3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole?
The canonical SMILES for 3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole is CC(C)Cc1[nH]nc(C2CCC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole?
The InChIKey is WPIBMILYKMLTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BFN2O2/c1-12(2)10-15-14(17(23-22-15)13-8-7-9-13)11-16(21)20-24-18(3,4)19(5,6)25-20/h11-13H,7-10H2,1-6H3,(H,22,23).
What are the key properties of 3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole?
3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole has a molecular weight of 348.27 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(2-methylpropyl)-1H-pyrazole is sourced from PubChem (CID 171111627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).