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

C21H26BFN2O2 — CID 171111611

IUPAC5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole
SMILESCC1(C)OB(C(F)=Cc2c(-c3ccccc3)n[nH]c2C2CCC2)OC1(C)C
InChIInChI=1S/C21H26BFN2O2/c1-20(2)21(3,4)27-22(26-20)17(23)13-16-18(14-9-6-5-7-10-14)24-25-19(16)15-11-8-12-15/h5-7,9-10,13,15H,8,11-12H2,1-4H3,(H,24,25)
InChIKeyGUAPLXDIEPDIMD-UHFFFAOYSA-N
MW368.26 g/mol
LogP5.29
Rot. Bonds4

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

5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole (PubChem CID 171111611) has the molecular formula C21H26BFN2O2 and a molecular weight of 368.26 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-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole
PubChem CID171111611
Molecular FormulaC21H26BFN2O2
Molecular Weight368.26 g/mol
Exact Mass368.21
IUPAC Name5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole
SMILESCC1(C)OB(C(F)=Cc2c(-c3ccccc3)n[nH]c2C2CCC2)OC1(C)C
InChIInChI=1S/C21H26BFN2O2/c1-20(2)21(3,4)27-22(26-20)17(23)13-16-18(14-9-6-5-7-10-14)24-25-19(16)15-11-8-12-15/h5-7,9-10,13,15H,8,11-12H2,1-4H3,(H,24,25)
InChIKeyGUAPLXDIEPDIMD-UHFFFAOYSA-N
XLogP5.29
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.26
LogP ≤ 55.29
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-phenyl-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-phenyl-1H-pyrazole (CID 171111611) is 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-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-phenyl-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-phenyl-1H-pyrazole is CC1(C)OB(C(F)=Cc2c(-c3ccccc3)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-phenyl-1H-pyrazole?
The InChIKey is GUAPLXDIEPDIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BFN2O2/c1-20(2)21(3,4)27-22(26-20)17(23)13-16-18(14-9-6-5-7-10-14)24-25-19(16)15-11-8-12-15/h5-7,9-10,13,15H,8,11-12H2,1-4H3,(H,24,25).
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-phenyl-1H-pyrazole?
5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole has a molecular weight of 368.26 g/mol, XLogP of 5.29, 4 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-phenyl-1H-pyrazole is sourced from PubChem (CID 171111611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).