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

C16H20BFN2O2 — CID 90025329

IUPAC5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole
SMILESCc1cn[nH]c1-c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H20BFN2O2/c1-10-9-19-20-14(10)11-6-12(8-13(18)7-11)17-21-15(2,3)16(4,5)22-17/h6-9H,1-5H3,(H,19,20)
InChIKeyOHRGXGOPLCRTRH-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.82
Rot. Bonds2

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

5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole (PubChem CID 90025329) has the molecular formula C16H20BFN2O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole.

Molecular Properties

Compound Name5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole
PubChem CID90025329
Molecular FormulaC16H20BFN2O2
Molecular Weight302.16 g/mol
Exact Mass302.16
IUPAC Name5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole
SMILESCc1cn[nH]c1-c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H20BFN2O2/c1-10-9-19-20-14(10)11-6-12(8-13(18)7-11)17-21-15(2,3)16(4,5)22-17/h6-9H,1-5H3,(H,19,20)
InChIKeyOHRGXGOPLCRTRH-UHFFFAOYSA-N
XLogP2.82
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole?
The IUPAC name of 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole (CID 90025329) is 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole.
What is the SMILES notation for 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole?
The canonical SMILES for 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole is Cc1cn[nH]c1-c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole?
The InChIKey is OHRGXGOPLCRTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O2/c1-10-9-19-20-14(10)11-6-12(8-13(18)7-11)17-21-15(2,3)16(4,5)22-17/h6-9H,1-5H3,(H,19,20).
What are the key properties of 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole?
5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole has a molecular weight of 302.16 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole is sourced from PubChem (CID 90025329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).