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

C16H19BFN3O2 — CID 171111902

IUPAC3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine
SMILESCC1(C)OB(C(F)=Cc2cn[nH]c2-c2cccnc2)OC1(C)C
InChIInChI=1S/C16H19BFN3O2/c1-15(2)16(3,4)23-17(22-15)13(18)8-12-10-20-21-14(12)11-6-5-7-19-9-11/h5-10H,1-4H3,(H,20,21)
InChIKeyXPIFHARNWWRCON-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.41
Rot. Bonds3

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

3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine (PubChem CID 171111902) has the molecular formula C16H19BFN3O2 and a molecular weight of 315.16 g/mol. Its IUPAC name is 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine.

Molecular Properties

Compound Name3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine
PubChem CID171111902
Molecular FormulaC16H19BFN3O2
Molecular Weight315.16 g/mol
Exact Mass315.16
IUPAC Name3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine
SMILESCC1(C)OB(C(F)=Cc2cn[nH]c2-c2cccnc2)OC1(C)C
InChIInChI=1S/C16H19BFN3O2/c1-15(2)16(3,4)23-17(22-15)13(18)8-12-10-20-21-14(12)11-6-5-7-19-9-11/h5-10H,1-4H3,(H,20,21)
InChIKeyXPIFHARNWWRCON-UHFFFAOYSA-N
XLogP3.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.41
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-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridine
CID 3575503
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-(1H-pyrazol-3-yl)phenyl]-1H-pyrazol-3-yl}pyridine
CID 25093324
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine?
The IUPAC name of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine (CID 171111902) is 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine.
What is the SMILES notation for 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine?
The canonical SMILES for 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine is CC1(C)OB(C(F)=Cc2cn[nH]c2-c2cccnc2)OC1(C)C.
What is the InChIKey of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine?
The InChIKey is XPIFHARNWWRCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFN3O2/c1-15(2)16(3,4)23-17(22-15)13(18)8-12-10-20-21-14(12)11-6-5-7-19-9-11/h5-10H,1-4H3,(H,20,21).
What are the key properties of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine?
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine has a molecular weight of 315.16 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-5-yl]pyridine is sourced from PubChem (CID 171111902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).