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

C18H22BFN2O2 — CID 171111607

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole
SMILESCc1[nH]nc(-c2ccccc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H22BFN2O2/c1-12-14(16(22-21-12)13-9-7-6-8-10-13)11-15(20)19-23-17(2,3)18(4,5)24-19/h6-11H,1-5H3,(H,21,22)
InChIKeyMUCSBWURSXOBFA-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.33
Rot. Bonds3

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole (PubChem CID 171111607) has the molecular formula C18H22BFN2O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole
PubChem CID171111607
Molecular FormulaC18H22BFN2O2
Molecular Weight328.20 g/mol
Exact Mass328.18
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole
SMILESCc1[nH]nc(-c2ccccc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H22BFN2O2/c1-12-14(16(22-21-12)13-9-7-6-8-10-13)11-15(20)19-23-17(2,3)18(4,5)24-19/h6-11H,1-5H3,(H,21,22)
InChIKeyMUCSBWURSXOBFA-UHFFFAOYSA-N
XLogP4.33
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.33
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 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole (CID 171111607) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole is Cc1[nH]nc(-c2ccccc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole?
The InChIKey is MUCSBWURSXOBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFN2O2/c1-12-14(16(22-21-12)13-9-7-6-8-10-13)11-15(20)19-23-17(2,3)18(4,5)24-19/h6-11H,1-5H3,(H,21,22).
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole has a molecular weight of 328.20 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-3-phenyl-1H-pyrazole is sourced from PubChem (CID 171111607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).