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

C18H23BFN3O2 — CID 171111571

IUPAC4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine
SMILESCCc1[nH]nc(-c2ccncc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BFN3O2/c1-6-14-13(16(23-22-14)12-7-9-21-10-8-12)11-15(20)19-24-17(2,3)18(4,5)25-19/h7-11H,6H2,1-5H3,(H,22,23)
InChIKeyFOBFYVQJYGKSLO-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.98
Rot. Bonds4

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

4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine (PubChem CID 171111571) has the molecular formula C18H23BFN3O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is 4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine
PubChem CID171111571
Molecular FormulaC18H23BFN3O2
Molecular Weight343.21 g/mol
Exact Mass343.19
IUPAC Name4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine
SMILESCCc1[nH]nc(-c2ccncc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BFN3O2/c1-6-14-13(16(23-22-14)12-7-9-21-10-8-12)11-15(20)19-24-17(2,3)18(4,5)25-19/h7-11H,6H2,1-5H3,(H,22,23)
InChIKeyFOBFYVQJYGKSLO-UHFFFAOYSA-N
XLogP3.98
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine (CID 171111571) is 4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine is CCc1[nH]nc(-c2ccncc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine?
The InChIKey is FOBFYVQJYGKSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFN3O2/c1-6-14-13(16(23-22-14)12-7-9-21-10-8-12)11-15(20)19-24-17(2,3)18(4,5)25-19/h7-11H,6H2,1-5H3,(H,22,23).
What are the key properties of 4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine?
4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine has a molecular weight of 343.21 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 171111571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).