4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole

C20H26BFN2O3 — CID 171113229

IUPAC4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole
SMILESCn1cc(C(CCOc2ccccc2)=C(F)B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C20H26BFN2O3/c1-19(2)20(3,4)27-21(26-19)18(22)17(15-13-23-24(5)14-15)11-12-25-16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3
InChIKeyDHPZWFWIPVUOGJ-UHFFFAOYSA-N
MW372.25 g/mol
LogP4.20
Rot. Bonds6

About 4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole

4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole (PubChem CID 171113229) has the molecular formula C20H26BFN2O3 and a molecular weight of 372.25 g/mol. Its IUPAC name is 4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole
PubChem CID171113229
Molecular FormulaC20H26BFN2O3
Molecular Weight372.25 g/mol
Exact Mass372.20
IUPAC Name4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole
SMILESCn1cc(C(CCOc2ccccc2)=C(F)B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C20H26BFN2O3/c1-19(2)20(3,4)27-21(26-19)18(22)17(15-13-23-24(5)14-15)11-12-25-16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3
InChIKeyDHPZWFWIPVUOGJ-UHFFFAOYSA-N
XLogP4.20
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole?
The IUPAC name of 4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole (CID 171113229) is 4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole?
The canonical SMILES for 4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole is Cn1cc(C(CCOc2ccccc2)=C(F)B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole?
The InChIKey is DHPZWFWIPVUOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BFN2O3/c1-19(2)20(3,4)27-21(26-19)18(22)17(15-13-23-24(5)14-15)11-12-25-16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3.
What are the key properties of 4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole?
4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole has a molecular weight of 372.25 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole is sourced from PubChem (CID 171113229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).