1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole

C16H20BFN2O2 — CID 71756039

IUPAC1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole
SMILESCC1(C)OB(c2cc(Cn3cccn3)ccc2F)OC1(C)C
InChIInChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-10-12(6-7-14(13)18)11-20-9-5-8-19-20/h5-10H,11H2,1-4H3
InChIKeyUBOWOPWZMCKBEM-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.37
Rot. Bonds3

About 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole

1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole (PubChem CID 71756039) has the molecular formula C16H20BFN2O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole
PubChem CID71756039
Molecular FormulaC16H20BFN2O2
Molecular Weight302.16 g/mol
Exact Mass302.16
IUPAC Name1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole
SMILESCC1(C)OB(c2cc(Cn3cccn3)ccc2F)OC1(C)C
InChIInChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-10-12(6-7-14(13)18)11-20-9-5-8-19-20/h5-10H,11H2,1-4H3
InChIKeyUBOWOPWZMCKBEM-UHFFFAOYSA-N
XLogP2.37
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole?
The IUPAC name of 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole (CID 71756039) is 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole.
What is the SMILES notation for 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole?
The canonical SMILES for 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole is CC1(C)OB(c2cc(Cn3cccn3)ccc2F)OC1(C)C.
What is the InChIKey of 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole?
The InChIKey is UBOWOPWZMCKBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-10-12(6-7-14(13)18)11-20-9-5-8-19-20/h5-10H,11H2,1-4H3.
What are the key properties of 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole?
1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole has a molecular weight of 302.16 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole is sourced from PubChem (CID 71756039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).