5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine

C17H23BFN3O2 — CID 155713888

IUPAC5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine
SMILESCCC(c1ccc(F)cn1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C17H23BFN3O2/c1-6-15(14-8-7-13(19)10-20-14)22-11-12(9-21-22)18-23-16(2,3)17(4,5)24-18/h7-11,15H,6H2,1-5H3
InChIKeyDSWJSIPIJQSGDT-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.72
Rot. Bonds4

About 5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine

5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine (PubChem CID 155713888) has the molecular formula C17H23BFN3O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine.

Molecular Properties

Compound Name5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine
PubChem CID155713888
Molecular FormulaC17H23BFN3O2
Molecular Weight331.20 g/mol
Exact Mass331.19
IUPAC Name5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine
SMILESCCC(c1ccc(F)cn1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C17H23BFN3O2/c1-6-15(14-8-7-13(19)10-20-14)22-11-12(9-21-22)18-23-16(2,3)17(4,5)24-18/h7-11,15H,6H2,1-5H3
InChIKeyDSWJSIPIJQSGDT-UHFFFAOYSA-N
XLogP2.72
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.72
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 5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine?
The IUPAC name of 5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine (CID 155713888) is 5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine.
What is the SMILES notation for 5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine?
The canonical SMILES for 5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine is CCC(c1ccc(F)cn1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine?
The InChIKey is DSWJSIPIJQSGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BFN3O2/c1-6-15(14-8-7-13(19)10-20-14)22-11-12(9-21-22)18-23-16(2,3)17(4,5)24-18/h7-11,15H,6H2,1-5H3.
What are the key properties of 5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine?
5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine has a molecular weight of 331.20 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]pyridine is sourced from PubChem (CID 155713888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).