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

C20H26BFN2O2 — CID 171111609

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1[nH]nc(-c2ccccc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H26BFN2O2/c1-13(2)17-15(18(24-23-17)14-10-8-7-9-11-14)12-16(22)21-25-19(3,4)20(5,6)26-21/h7-13H,1-6H3,(H,23,24)
InChIKeyFYPHODNKIVFDIA-UHFFFAOYSA-N
MW356.25 g/mol
LogP5.14
Rot. Bonds4

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-5-propan-2-yl-1H-pyrazole (PubChem CID 171111609) has the molecular formula C20H26BFN2O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-5-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-5-propan-2-yl-1H-pyrazole
PubChem CID171111609
Molecular FormulaC20H26BFN2O2
Molecular Weight356.25 g/mol
Exact Mass356.21
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1[nH]nc(-c2ccccc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H26BFN2O2/c1-13(2)17-15(18(24-23-17)14-10-8-7-9-11-14)12-16(22)21-25-19(3,4)20(5,6)26-21/h7-13H,1-6H3,(H,23,24)
InChIKeyFYPHODNKIVFDIA-UHFFFAOYSA-N
XLogP5.14
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.25
LogP ≤ 55.14
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]-3-phenyl-5-propan-2-yl-1H-pyrazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-5-propan-2-yl-1H-pyrazole (CID 171111609) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-5-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-5-propan-2-yl-1H-pyrazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-5-propan-2-yl-1H-pyrazole is CC(C)c1[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]-3-phenyl-5-propan-2-yl-1H-pyrazole?
The InChIKey is FYPHODNKIVFDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BFN2O2/c1-13(2)17-15(18(24-23-17)14-10-8-7-9-11-14)12-16(22)21-25-19(3,4)20(5,6)26-21/h7-13H,1-6H3,(H,23,24).
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-5-propan-2-yl-1H-pyrazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-5-propan-2-yl-1H-pyrazole has a molecular weight of 356.25 g/mol, XLogP of 5.14, 4 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]-3-phenyl-5-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 171111609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).