6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole

C17H25BFN3O2 — CID 171111778

IUPAC6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole
SMILESCC(C)Cn1ccn2nc(C=C(F)B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C17H25BFN3O2/c1-12(2)11-21-7-8-22-15(21)10-13(20-22)9-14(19)18-23-16(3,4)17(5,6)24-18/h7-10,12H,11H2,1-6H3
InChIKeyIPYADMXSKUBZKB-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.73
Rot. Bonds4

About 6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole

6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole (PubChem CID 171111778) has the molecular formula C17H25BFN3O2 and a molecular weight of 333.22 g/mol. Its IUPAC name is 6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole.

Molecular Properties

Compound Name6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole
PubChem CID171111778
Molecular FormulaC17H25BFN3O2
Molecular Weight333.22 g/mol
Exact Mass333.20
IUPAC Name6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole
SMILESCC(C)Cn1ccn2nc(C=C(F)B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C17H25BFN3O2/c1-12(2)11-21-7-8-22-15(21)10-13(20-22)9-14(19)18-23-16(3,4)17(5,6)24-18/h7-10,12H,11H2,1-6H3
InChIKeyIPYADMXSKUBZKB-UHFFFAOYSA-N
XLogP3.73
TPSA40.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole?
The IUPAC name of 6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole (CID 171111778) is 6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole.
What is the SMILES notation for 6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole?
The canonical SMILES for 6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole is CC(C)Cn1ccn2nc(C=C(F)B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole?
The InChIKey is IPYADMXSKUBZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BFN3O2/c1-12(2)11-21-7-8-22-15(21)10-13(20-22)9-14(19)18-23-16(3,4)17(5,6)24-18/h7-10,12H,11H2,1-6H3.
What are the key properties of 6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole?
6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole has a molecular weight of 333.22 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)imidazo[2,1-e]pyrazole is sourced from PubChem (CID 171111778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).