4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole

C20H26BFN2O2 — CID 171110302

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole
SMILESCc1ccccc1-n1nc(C)c(C=C(F)B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C20H26BFN2O2/c1-13-10-8-9-11-17(13)24-15(3)16(14(2)23-24)12-18(22)21-25-19(4,5)20(6,7)26-21/h8-12H,1-7H3
InChIKeySQAISLLZDHMCAN-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.74
Rot. Bonds3

About 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole (PubChem CID 171110302) 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]-3,5-dimethyl-1-(2-methylphenyl)pyrazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole
PubChem CID171110302
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]-3,5-dimethyl-1-(2-methylphenyl)pyrazole
SMILESCc1ccccc1-n1nc(C)c(C=C(F)B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C20H26BFN2O2/c1-13-10-8-9-11-17(13)24-15(3)16(14(2)23-24)12-18(22)21-25-19(4,5)20(6,7)26-21/h8-12H,1-7H3
InChIKeySQAISLLZDHMCAN-UHFFFAOYSA-N
XLogP4.74
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-3,5-dimethyl-1-(2-methylphenyl)pyrazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole (CID 171110302) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole is Cc1ccccc1-n1nc(C)c(C=C(F)B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole?
The InChIKey is SQAISLLZDHMCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BFN2O2/c1-13-10-8-9-11-17(13)24-15(3)16(14(2)23-24)12-18(22)21-25-19(4,5)20(6,7)26-21/h8-12H,1-7H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethyl-1-(2-methylphenyl)pyrazole has a molecular weight of 356.25 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-3,5-dimethyl-1-(2-methylphenyl)pyrazole is sourced from PubChem (CID 171110302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).