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

C14H20BFN2O2 — CID 171111556

IUPAC5-cyclopropyl-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]c2C2CC2)OC1(C)C
InChIInChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)11(16)7-10-8-17-18-12(10)9-5-6-9/h7-9H,5-6H2,1-4H3,(H,17,18)
InChIKeyREXILGAVKKRWGW-UHFFFAOYSA-N
MW278.14 g/mol
LogP3.23
Rot. Bonds3

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

5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (PubChem CID 171111556) has the molecular formula C14H20BFN2O2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
PubChem CID171111556
Molecular FormulaC14H20BFN2O2
Molecular Weight278.14 g/mol
Exact Mass278.16
IUPAC Name5-cyclopropyl-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]c2C2CC2)OC1(C)C
InChIInChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)11(16)7-10-8-17-18-12(10)9-5-6-9/h7-9H,5-6H2,1-4H3,(H,17,18)
InChIKeyREXILGAVKKRWGW-UHFFFAOYSA-N
XLogP3.23
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 53.23
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-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The IUPAC name of 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (CID 171111556) is 5-cyclopropyl-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-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The canonical SMILES for 5-cyclopropyl-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]c2C2CC2)OC1(C)C.
What is the InChIKey of 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The InChIKey is REXILGAVKKRWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)11(16)7-10-8-17-18-12(10)9-5-6-9/h7-9H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole has a molecular weight of 278.14 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole is sourced from PubChem (CID 171111556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).