1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole

C18H22BFN2O2 — CID 171111759

IUPAC1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole
SMILESCC1(C)OB(C(F)=CCn2cc(-c3ccccc3)cn2)OC1(C)C
InChIInChI=1S/C18H22BFN2O2/c1-17(2)18(3,4)24-19(23-17)16(20)10-11-22-13-15(12-21-22)14-8-6-5-7-9-14/h5-10,12-13H,11H2,1-4H3
InChIKeyCMVQWPFELZLRPA-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.03
Rot. Bonds4

About 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole

1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole (PubChem CID 171111759) has the molecular formula C18H22BFN2O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole.

Molecular Properties

Compound Name1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole
PubChem CID171111759
Molecular FormulaC18H22BFN2O2
Molecular Weight328.20 g/mol
Exact Mass328.18
IUPAC Name1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole
SMILESCC1(C)OB(C(F)=CCn2cc(-c3ccccc3)cn2)OC1(C)C
InChIInChI=1S/C18H22BFN2O2/c1-17(2)18(3,4)24-19(23-17)16(20)10-11-22-13-15(12-21-22)14-8-6-5-7-9-14/h5-10,12-13H,11H2,1-4H3
InChIKeyCMVQWPFELZLRPA-UHFFFAOYSA-N
XLogP4.03
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.03
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-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole?
The IUPAC name of 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole (CID 171111759) is 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole.
What is the SMILES notation for 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole?
The canonical SMILES for 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole is CC1(C)OB(C(F)=CCn2cc(-c3ccccc3)cn2)OC1(C)C.
What is the InChIKey of 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole?
The InChIKey is CMVQWPFELZLRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFN2O2/c1-17(2)18(3,4)24-19(23-17)16(20)10-11-22-13-15(12-21-22)14-8-6-5-7-9-14/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole?
1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole has a molecular weight of 328.20 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-4-phenylpyrazole is sourced from PubChem (CID 171111759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).