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

C16H24BFN2O2 — CID 171111614

IUPAC3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(C2CCC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BFN2O2/c1-10-12(14(20-19-10)11-7-6-8-11)9-13(18)17-21-15(2,3)16(4,5)22-17/h9,11H,6-8H2,1-5H3,(H,19,20)
InChIKeyIJBBIJWRWLEAIK-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.93
Rot. Bonds3

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

3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole (PubChem CID 171111614) has the molecular formula C16H24BFN2O2 and a molecular weight of 306.19 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-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole
PubChem CID171111614
Molecular FormulaC16H24BFN2O2
Molecular Weight306.19 g/mol
Exact Mass306.19
IUPAC Name3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(C2CCC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BFN2O2/c1-10-12(14(20-19-10)11-7-6-8-11)9-13(18)17-21-15(2,3)16(4,5)22-17/h9,11H,6-8H2,1-5H3,(H,19,20)
InChIKeyIJBBIJWRWLEAIK-UHFFFAOYSA-N
XLogP3.93
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.93
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-methyl-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-methyl-1H-pyrazole (CID 171111614) is 3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-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-methyl-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-methyl-1H-pyrazole is 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-methyl-1H-pyrazole?
The InChIKey is IJBBIJWRWLEAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BFN2O2/c1-10-12(14(20-19-10)11-7-6-8-11)9-13(18)17-21-15(2,3)16(4,5)22-17/h9,11H,6-8H2,1-5H3,(H,19,20).
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-methyl-1H-pyrazole?
3-cyclobutyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole has a molecular weight of 306.19 g/mol, XLogP of 3.93, 3 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-methyl-1H-pyrazole is sourced from PubChem (CID 171111614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).