1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole

C19H23BF2N2O2 — CID 171110305

IUPAC1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccccc2F)c(C)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H23BF2N2O2/c1-12-14(11-17(22)20-25-18(3,4)19(5,6)26-20)13(2)24(23-12)16-10-8-7-9-15(16)21/h7-11H,1-6H3
InChIKeyQVJMWTPMDYQPMX-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.57
Rot. Bonds3

About 1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole

1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole (PubChem CID 171110305) has the molecular formula C19H23BF2N2O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole
PubChem CID171110305
Molecular FormulaC19H23BF2N2O2
Molecular Weight360.21 g/mol
Exact Mass360.18
IUPAC Name1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccccc2F)c(C)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H23BF2N2O2/c1-12-14(11-17(22)20-25-18(3,4)19(5,6)26-20)13(2)24(23-12)16-10-8-7-9-15(16)21/h7-11H,1-6H3
InChIKeyQVJMWTPMDYQPMX-UHFFFAOYSA-N
XLogP4.57
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.57
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 1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole (CID 171110305) is 1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole is Cc1nn(-c2ccccc2F)c(C)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole?
The InChIKey is QVJMWTPMDYQPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BF2N2O2/c1-12-14(11-17(22)20-25-18(3,4)19(5,6)26-20)13(2)24(23-12)16-10-8-7-9-15(16)21/h7-11H,1-6H3.
What are the key properties of 1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole?
1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole has a molecular weight of 360.21 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 171110305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).