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

C15H24BFN2O2 — CID 171111617

IUPAC3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCCc1n[nH]c(CC)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BFN2O2/c1-7-11-10(12(8-2)19-18-11)9-13(17)16-20-14(3,4)15(5,6)21-16/h9H,7-8H2,1-6H3,(H,18,19)
InChIKeyAWPFJZSKANOIAQ-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.48
Rot. Bonds4

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

3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (PubChem CID 171111617) has the molecular formula C15H24BFN2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is 3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
PubChem CID171111617
Molecular FormulaC15H24BFN2O2
Molecular Weight294.18 g/mol
Exact Mass294.19
IUPAC Name3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCCc1n[nH]c(CC)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BFN2O2/c1-7-11-10(12(8-2)19-18-11)9-13(17)16-20-14(3,4)15(5,6)21-16/h9H,7-8H2,1-6H3,(H,18,19)
InChIKeyAWPFJZSKANOIAQ-UHFFFAOYSA-N
XLogP3.48
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.48
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 3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The IUPAC name of 3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (CID 171111617) is 3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole.
What is the SMILES notation for 3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The canonical SMILES for 3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole is CCc1n[nH]c(CC)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The InChIKey is AWPFJZSKANOIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BFN2O2/c1-7-11-10(12(8-2)19-18-11)9-13(17)16-20-14(3,4)15(5,6)21-16/h9H,7-8H2,1-6H3,(H,18,19).
What are the key properties of 3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole has a molecular weight of 294.18 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole is sourced from PubChem (CID 171111617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).