5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen

C16H22BFN2O3 — CID 161167344

IUPAC5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen
SMILESCC1(C)OB(c2ccc(OCc3ccn[nH]3)cc2F)OC1(C)C.[H][H]
InChIInChI=1S/C16H20BFN2O3.H2/c1-15(2)16(3,4)23-17(22-15)13-6-5-12(9-14(13)18)21-10-11-7-8-19-20-11;/h5-9H,10H2,1-4H3,(H,19,20);1H
InChIKeyUQSJRJUYUBYFLS-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.67
Rot. Bonds4

About 5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen

5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen (PubChem CID 161167344) has the molecular formula C16H22BFN2O3 and a molecular weight of 320.17 g/mol. Its IUPAC name is 5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen.

Molecular Properties

Compound Name5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen
PubChem CID161167344
Molecular FormulaC16H22BFN2O3
Molecular Weight320.17 g/mol
Exact Mass320.17
IUPAC Name5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen
SMILESCC1(C)OB(c2ccc(OCc3ccn[nH]3)cc2F)OC1(C)C.[H][H]
InChIInChI=1S/C16H20BFN2O3.H2/c1-15(2)16(3,4)23-17(22-15)13-6-5-12(9-14(13)18)21-10-11-7-8-19-20-11;/h5-9H,10H2,1-4H3,(H,19,20);1H
InChIKeyUQSJRJUYUBYFLS-UHFFFAOYSA-N
XLogP2.67
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.67
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 5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen?
The IUPAC name of 5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen (CID 161167344) is 5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen.
What is the SMILES notation for 5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen?
The canonical SMILES for 5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen is CC1(C)OB(c2ccc(OCc3ccn[nH]3)cc2F)OC1(C)C.[H][H].
What is the InChIKey of 5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen?
The InChIKey is UQSJRJUYUBYFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O3.H2/c1-15(2)16(3,4)23-17(22-15)13-6-5-12(9-14(13)18)21-10-11-7-8-19-20-11;/h5-9H,10H2,1-4H3,(H,19,20);1H.
What are the key properties of 5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen?
5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen has a molecular weight of 320.17 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen is sourced from PubChem (CID 161167344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).