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

C19H24BFN2O2 — CID 171111608

IUPAC5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole
SMILESCCc1[nH]nc(-c2ccccc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H24BFN2O2/c1-6-15-14(17(23-22-15)13-10-8-7-9-11-13)12-16(21)20-24-18(2,3)19(4,5)25-20/h7-12H,6H2,1-5H3,(H,22,23)
InChIKeyUIKIIEACUQTATN-UHFFFAOYSA-N
MW342.22 g/mol
LogP4.58
Rot. Bonds4

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

5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole (PubChem CID 171111608) has the molecular formula C19H24BFN2O2 and a molecular weight of 342.22 g/mol. Its IUPAC name is 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole
PubChem CID171111608
Molecular FormulaC19H24BFN2O2
Molecular Weight342.22 g/mol
Exact Mass342.19
IUPAC Name5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole
SMILESCCc1[nH]nc(-c2ccccc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H24BFN2O2/c1-6-15-14(17(23-22-15)13-10-8-7-9-11-13)12-16(21)20-24-18(2,3)19(4,5)25-20/h7-12H,6H2,1-5H3,(H,22,23)
InChIKeyUIKIIEACUQTATN-UHFFFAOYSA-N
XLogP4.58
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.58
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-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole?
The IUPAC name of 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole (CID 171111608) is 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole.
What is the SMILES notation for 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole?
The canonical SMILES for 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole is CCc1[nH]nc(-c2ccccc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole?
The InChIKey is UIKIIEACUQTATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BFN2O2/c1-6-15-14(17(23-22-15)13-10-8-7-9-11-13)12-16(21)20-24-18(2,3)19(4,5)25-20/h7-12H,6H2,1-5H3,(H,22,23).
What are the key properties of 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole?
5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole has a molecular weight of 342.22 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole is sourced from PubChem (CID 171111608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).