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

C17H26BFN2O2 — CID 171111619

IUPAC3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCCc1[nH]nc(C2CCC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BFN2O2/c1-6-13-12(15(21-20-13)11-8-7-9-11)10-14(19)18-22-16(2,3)17(4,5)23-18/h10-11H,6-9H2,1-5H3,(H,20,21)
InChIKeyPPSGAWPOHLSJAQ-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.18
Rot. Bonds4

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

3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (PubChem CID 171111619) has the molecular formula C17H26BFN2O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole.

Molecular Properties

Compound Name3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
PubChem CID171111619
Molecular FormulaC17H26BFN2O2
Molecular Weight320.22 g/mol
Exact Mass320.21
IUPAC Name3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCCc1[nH]nc(C2CCC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BFN2O2/c1-6-13-12(15(21-20-13)11-8-7-9-11)10-14(19)18-22-16(2,3)17(4,5)23-18/h10-11H,6-9H2,1-5H3,(H,20,21)
InChIKeyPPSGAWPOHLSJAQ-UHFFFAOYSA-N
XLogP4.18
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.18
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 3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The IUPAC name of 3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (CID 171111619) is 3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole.
What is the SMILES notation for 3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The canonical SMILES for 3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole is CCc1[nH]nc(C2CCC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The InChIKey is PPSGAWPOHLSJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BFN2O2/c1-6-13-12(15(21-20-13)11-8-7-9-11)10-14(19)18-22-16(2,3)17(4,5)23-18/h10-11H,6-9H2,1-5H3,(H,20,21).
What are the key properties of 3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole has a molecular weight of 320.22 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole is sourced from PubChem (CID 171111619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).