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

C11H18BFN2O2 — CID 171526962

IUPAC1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCn1cc(B2OC(C)(C)C(C)(C)O2)c(F)n1
InChIInChI=1S/C11H18BFN2O2/c1-6-15-7-8(9(13)14-15)12-16-10(2,3)11(4,5)17-12/h7H,6H2,1-5H3
InChIKeyNXJWEHZXJYAQOE-UHFFFAOYSA-N
MW240.09 g/mol
LogP1.34
Rot. Bonds2

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

1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 171526962) has the molecular formula C11H18BFN2O2 and a molecular weight of 240.09 g/mol. Its IUPAC name is 1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID171526962
Molecular FormulaC11H18BFN2O2
Molecular Weight240.09 g/mol
Exact Mass240.14
IUPAC Name1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCn1cc(B2OC(C)(C)C(C)(C)O2)c(F)n1
InChIInChI=1S/C11H18BFN2O2/c1-6-15-7-8(9(13)14-15)12-16-10(2,3)11(4,5)17-12/h7H,6H2,1-5H3
InChIKeyNXJWEHZXJYAQOE-UHFFFAOYSA-N
XLogP1.34
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.09
LogP ≤ 51.34
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-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 171526962) is 1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCn1cc(B2OC(C)(C)C(C)(C)O2)c(F)n1.
What is the InChIKey of 1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is NXJWEHZXJYAQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BFN2O2/c1-6-15-7-8(9(13)14-15)12-16-10(2,3)11(4,5)17-12/h7H,6H2,1-5H3.
What are the key properties of 1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 240.09 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 171526962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).