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

C17H21BFN3O2 — CID 171111735

IUPAC4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine
SMILESCC1(C)OB(C(F)=CCc2cn[nH]c2-c2ccncc2)OC1(C)C
InChIInChI=1S/C17H21BFN3O2/c1-16(2)17(3,4)24-18(23-16)14(19)6-5-13-11-21-22-15(13)12-7-9-20-10-8-12/h6-11H,5H2,1-4H3,(H,21,22)
InChIKeyZAFAQTPHXKBMMP-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.50
Rot. Bonds4

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

4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine (PubChem CID 171111735) has the molecular formula C17H21BFN3O2 and a molecular weight of 329.18 g/mol. Its IUPAC name is 4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine.

Molecular Properties

Compound Name4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine
PubChem CID171111735
Molecular FormulaC17H21BFN3O2
Molecular Weight329.18 g/mol
Exact Mass329.17
IUPAC Name4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine
SMILESCC1(C)OB(C(F)=CCc2cn[nH]c2-c2ccncc2)OC1(C)C
InChIInChI=1S/C17H21BFN3O2/c1-16(2)17(3,4)24-18(23-16)14(19)6-5-13-11-21-22-15(13)12-7-9-20-10-8-12/h6-11H,5H2,1-4H3,(H,21,22)
InChIKeyZAFAQTPHXKBMMP-UHFFFAOYSA-N
XLogP3.50
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.50
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
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
4-{1-methyl-4-[4-(4-methyl-1H-pyrazol-3-yl)phenyl]-1H-pyrazol-3-yl}pyridine
CID 25093325
3-(5-Methyl-1H-pyrazol-3-yl)pyridine
CID 12707229
2-[4-(4-Fluoro-phenyl)-1H-pyrazol-3-yl]-pyridine
CID 10900715
2-(1H-pyrazol-4-yl)pyridine
CID 3578981
4-[4-(4-Fluorophenyl)-1h-Pyrazol-3-Yl]pyridine
CID 15428657
2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
CID 42647299

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine?
The IUPAC name of 4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine (CID 171111735) is 4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine.
What is the SMILES notation for 4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine?
The canonical SMILES for 4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine is CC1(C)OB(C(F)=CCc2cn[nH]c2-c2ccncc2)OC1(C)C.
What is the InChIKey of 4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine?
The InChIKey is ZAFAQTPHXKBMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFN3O2/c1-16(2)17(3,4)24-18(23-16)14(19)6-5-13-11-21-22-15(13)12-7-9-20-10-8-12/h6-11H,5H2,1-4H3,(H,21,22).
What are the key properties of 4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine?
4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine has a molecular weight of 329.18 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1H-pyrazol-5-yl]pyridine is sourced from PubChem (CID 171111735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).