3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine

C19H25BFN3O2 — CID 171111462

IUPAC3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine
SMILESCC(C)n1nc(-c2cccnc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H25BFN3O2/c1-13(2)24-15(10-16(23-24)14-8-7-9-22-12-14)11-17(21)20-25-18(3,4)19(5,6)26-20/h7-13H,1-6H3
InChIKeyCPYBQLMQAWCRJZ-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.47
Rot. Bonds4

About 3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine

3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine (PubChem CID 171111462) has the molecular formula C19H25BFN3O2 and a molecular weight of 357.24 g/mol. Its IUPAC name is 3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine
PubChem CID171111462
Molecular FormulaC19H25BFN3O2
Molecular Weight357.24 g/mol
Exact Mass357.20
IUPAC Name3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine
SMILESCC(C)n1nc(-c2cccnc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H25BFN3O2/c1-13(2)24-15(10-16(23-24)14-8-7-9-22-12-14)11-17(21)20-25-18(3,4)19(5,6)26-20/h7-13H,1-6H3
InChIKeyCPYBQLMQAWCRJZ-UHFFFAOYSA-N
XLogP4.47
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.47
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 3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine?
The IUPAC name of 3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine (CID 171111462) is 3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine is CC(C)n1nc(-c2cccnc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine?
The InChIKey is CPYBQLMQAWCRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BFN3O2/c1-13(2)24-15(10-16(23-24)14-8-7-9-22-12-14)11-17(21)20-25-18(3,4)19(5,6)26-20/h7-13H,1-6H3.
What are the key properties of 3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine?
3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine has a molecular weight of 357.24 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine is sourced from PubChem (CID 171111462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).