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

C16H24BFN2O2 — CID 171113774

IUPAC1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cnn(C2CCC2)c1
InChIInChI=1S/C16H24BFN2O2/c1-11(12-9-19-20(10-12)13-7-6-8-13)14(18)17-21-15(2,3)16(4,5)22-17/h9-10,13H,6-8H2,1-5H3
InChIKeyDZSKXYIHWDBKLW-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.94
Rot. Bonds3

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

1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole (PubChem CID 171113774) has the molecular formula C16H24BFN2O2 and a molecular weight of 306.19 g/mol. Its IUPAC name is 1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole.

Molecular Properties

Compound Name1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
PubChem CID171113774
Molecular FormulaC16H24BFN2O2
Molecular Weight306.19 g/mol
Exact Mass306.19
IUPAC Name1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cnn(C2CCC2)c1
InChIInChI=1S/C16H24BFN2O2/c1-11(12-9-19-20(10-12)13-7-6-8-13)14(18)17-21-15(2,3)16(4,5)22-17/h9-10,13H,6-8H2,1-5H3
InChIKeyDZSKXYIHWDBKLW-UHFFFAOYSA-N
XLogP3.94
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile
CID 171113739
1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
CID 171113769
1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine
CID 171111965
1-(1-cyclobutylpyrazol-4-yl)-2-methylpropan-1-one
CID 83878117
2-(1-fluoro-2-naphthalen-2-ylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113367
[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171112502
4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline
CID 171112272
1-cyclobutyl-4-methylpyrazole
CID 59225391
1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole
CID 166121934
3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171114091
1-cyclobutyl-4-methylpyrazole;ethane;methanol
CID 162747933
1-(oxan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66520913

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
The IUPAC name of 1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole (CID 171113774) is 1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole.
What is the SMILES notation for 1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
The canonical SMILES for 1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cnn(C2CCC2)c1.
What is the InChIKey of 1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
The InChIKey is DZSKXYIHWDBKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BFN2O2/c1-11(12-9-19-20(10-12)13-7-6-8-13)14(18)17-21-15(2,3)16(4,5)22-17/h9-10,13H,6-8H2,1-5H3.
What are the key properties of 1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole has a molecular weight of 306.19 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole is sourced from PubChem (CID 171113774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).