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

C15H22BFN2O2 — CID 171111557

IUPAC5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCC1(C)OB(C(F)=Cc2cn[nH]c2C2CCC2)OC1(C)C
InChIInChI=1S/C15H22BFN2O2/c1-14(2)15(3,4)21-16(20-14)12(17)8-11-9-18-19-13(11)10-6-5-7-10/h8-10H,5-7H2,1-4H3,(H,18,19)
InChIKeyCTXQDGMAWVZKLM-UHFFFAOYSA-N
MW292.16 g/mol
LogP3.62
Rot. Bonds3

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

5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (PubChem CID 171111557) has the molecular formula C15H22BFN2O2 and a molecular weight of 292.16 g/mol. Its IUPAC name is 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
PubChem CID171111557
Molecular FormulaC15H22BFN2O2
Molecular Weight292.16 g/mol
Exact Mass292.18
IUPAC Name5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCC1(C)OB(C(F)=Cc2cn[nH]c2C2CCC2)OC1(C)C
InChIInChI=1S/C15H22BFN2O2/c1-14(2)15(3,4)21-16(20-14)12(17)8-11-9-18-19-13(11)10-6-5-7-10/h8-10H,5-7H2,1-4H3,(H,18,19)
InChIKeyCTXQDGMAWVZKLM-UHFFFAOYSA-N
XLogP3.62
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 146050293
CID 146050293
CID 90025329
CID 90025329
CID 173892511
CID 173892511
CID 75486636
CID 75486636
CID 171111555
CID 171111555
CID 171111556
CID 171111556
CID 171111558
CID 171111558
CID 171111612
CID 171111612
CID 171111613
CID 171111613
CID 171111614
CID 171111614
CID 171111615
CID 171111615
CID 171111617
CID 171111617

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]-1H-pyrazole?
The IUPAC name of 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (CID 171111557) is 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-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]-1H-pyrazole?
The canonical SMILES for 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole is CC1(C)OB(C(F)=Cc2cn[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]-1H-pyrazole?
The InChIKey is CTXQDGMAWVZKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFN2O2/c1-14(2)15(3,4)21-16(20-14)12(17)8-11-9-18-19-13(11)10-6-5-7-10/h8-10H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
5-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole has a molecular weight of 292.16 g/mol, XLogP of 3.62, 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]-1H-pyrazole is sourced from PubChem (CID 171111557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).