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

C17H21BFN3O2 — CID 171111570

IUPAC4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine
SMILESCc1[nH]nc(-c2ccncc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BFN3O2/c1-11-13(15(22-21-11)12-6-8-20-9-7-12)10-14(19)18-23-16(2,3)17(4,5)24-18/h6-10H,1-5H3,(H,21,22)
InChIKeyBQGGYFLYMLGFMA-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.72
Rot. Bonds3

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

4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine (PubChem CID 171111570) has the molecular formula C17H21BFN3O2 and a molecular weight of 329.18 g/mol. Its IUPAC name is 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine
PubChem CID171111570
Molecular FormulaC17H21BFN3O2
Molecular Weight329.18 g/mol
Exact Mass329.17
IUPAC Name4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine
SMILESCc1[nH]nc(-c2ccncc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BFN3O2/c1-11-13(15(22-21-11)12-6-8-20-9-7-12)10-14(19)18-23-16(2,3)17(4,5)24-18/h6-10H,1-5H3,(H,21,22)
InChIKeyBQGGYFLYMLGFMA-UHFFFAOYSA-N
XLogP3.72
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
CID 12106168
3-(1H-pyrazol-5-yl)pyridine
CID 7074967
(3-(pyridin-3-yl)-1H-pyrazol-5-yl)methanamine
CID 11993870
4-[3-(4-fluorophenyl)-5-(3-phenylpropyl)-1H-pyrazol-4-yl]pyridine
CID 24821653
2-methyl-5-(1H-pyrazol-5-yl)pyridine
CID 2805912
5-(Pyridine-4-Yl)-3-(Trifluoromethyl)Pyrazole
CID 2822970
4-(1H-Pyrazol-3-yl)pyridine
CID 16412755
3-(5-Methyl-1H-pyrazol-3-yl)pyridine
CID 12707229
4-(3-(4-fluorophenyl)-5-(1-methylpiperidin-3-yl)-1H-pyrazol-4-yl)pyridine
CID 22037660
4-(3-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)pyridine
CID 22953832
4-[4-(4-Fluorophenyl)-1h-Pyrazol-3-Yl]pyridine
CID 15428657
N-methyl-N-[(5-methyl-3-pyridin-3-yl-1H-pyrazol-4-yl)diazenyl]methanamine
CID 275986

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine (CID 171111570) is 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine is Cc1[nH]nc(-c2ccncc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine?
The InChIKey is BQGGYFLYMLGFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFN3O2/c1-11-13(15(22-21-11)12-6-8-20-9-7-12)10-14(19)18-23-16(2,3)17(4,5)24-18/h6-10H,1-5H3,(H,21,22).
What are the key properties of 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine?
4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine has a molecular weight of 329.18 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 171111570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).