5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C11H18BFN2O2 — CID 86713877

IUPAC5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(C)c(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H18BFN2O2/c1-7-8(9(13)15(6)14-7)12-16-10(2,3)11(4,5)17-12/h1-6H3
InChIKeyNZODVFZYLWPBBI-UHFFFAOYSA-N
MW240.09 g/mol
LogP1.17
Rot. Bonds1

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

5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 86713877) has the molecular formula C11H18BFN2O2 and a molecular weight of 240.09 g/mol. Its IUPAC name is 5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID86713877
Molecular FormulaC11H18BFN2O2
Molecular Weight240.09 g/mol
Exact Mass240.14
IUPAC Name5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(C)c(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H18BFN2O2/c1-7-8(9(13)15(6)14-7)12-16-10(2,3)11(4,5)17-12/h1-6H3
InChIKeyNZODVFZYLWPBBI-UHFFFAOYSA-N
XLogP1.17
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.09
LogP ≤ 51.17
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 5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 86713877) is 5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nn(C)c(F)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is NZODVFZYLWPBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BFN2O2/c1-7-8(9(13)15(6)14-7)12-16-10(2,3)11(4,5)17-12/h1-6H3.
What are the key properties of 5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 240.09 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 86713877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).