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

C18H28BFN2O2 — CID 171111620

IUPAC3-cyclopentyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCCc1[nH]nc(C2CCCC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H28BFN2O2/c1-6-14-13(16(22-21-14)12-9-7-8-10-12)11-15(20)19-23-17(2,3)18(4,5)24-19/h11-12H,6-10H2,1-5H3,(H,21,22)
InChIKeyOPBRKSMJMDVJPL-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.57
Rot. Bonds4

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

3-cyclopentyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (PubChem CID 171111620) has the molecular formula C18H28BFN2O2 and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-cyclopentyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole.

Molecular Properties

Compound Name3-cyclopentyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
PubChem CID171111620
Molecular FormulaC18H28BFN2O2
Molecular Weight334.24 g/mol
Exact Mass334.22
IUPAC Name3-cyclopentyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole
SMILESCCc1[nH]nc(C2CCCC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H28BFN2O2/c1-6-14-13(16(22-21-14)12-9-7-8-10-12)11-15(20)19-23-17(2,3)18(4,5)24-19/h11-12H,6-10H2,1-5H3,(H,21,22)
InChIKeyOPBRKSMJMDVJPL-UHFFFAOYSA-N
XLogP4.57
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.57
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-cyclopentyl-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-cyclopentyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole (CID 171111620) is 3-cyclopentyl-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-cyclopentyl-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-cyclopentyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole is CCc1[nH]nc(C2CCCC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-cyclopentyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
The InChIKey is OPBRKSMJMDVJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BFN2O2/c1-6-14-13(16(22-21-14)12-9-7-8-10-12)11-15(20)19-23-17(2,3)18(4,5)24-19/h11-12H,6-10H2,1-5H3,(H,21,22).
What are the key properties of 3-cyclopentyl-5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazole?
3-cyclopentyl-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 334.24 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-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 171111620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).