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

C18H24BFN2O3 — CID 171111603

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1[nH]nc(-c2ccoc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H24BFN2O3/c1-11(2)15-13(16(22-21-15)12-7-8-23-10-12)9-14(20)19-24-17(3,4)18(5,6)25-19/h7-11H,1-6H3,(H,21,22)
InChIKeyVVWYJIVLDBOKJU-UHFFFAOYSA-N
MW346.21 g/mol
LogP4.73
Rot. Bonds4

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole (PubChem CID 171111603) has the molecular formula C18H24BFN2O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole
PubChem CID171111603
Molecular FormulaC18H24BFN2O3
Molecular Weight346.21 g/mol
Exact Mass346.19
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1[nH]nc(-c2ccoc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H24BFN2O3/c1-11(2)15-13(16(22-21-15)12-7-8-23-10-12)9-14(20)19-24-17(3,4)18(5,6)25-19/h7-11H,1-6H3,(H,21,22)
InChIKeyVVWYJIVLDBOKJU-UHFFFAOYSA-N
XLogP4.73
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 54.73
H-Bond Donors ≤ 51
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 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole (CID 171111603) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole is CC(C)c1[nH]nc(-c2ccoc2)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole?
The InChIKey is VVWYJIVLDBOKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BFN2O3/c1-11(2)15-13(16(22-21-15)12-7-8-23-10-12)9-14(20)19-24-17(3,4)18(5,6)25-19/h7-11H,1-6H3,(H,21,22).
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole has a molecular weight of 346.21 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-(furan-3-yl)-5-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 171111603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).