1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole

C20H21BF2N2O2 — CID 171111038

IUPAC1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole
SMILESCC1(C)OB(C(F)=Cc2cc(F)ccc2C#CCn2cccn2)OC1(C)C
InChIInChI=1S/C20H21BF2N2O2/c1-19(2)20(3,4)27-21(26-19)18(23)14-16-13-17(22)9-8-15(16)7-5-11-25-12-6-10-24-25/h6,8-10,12-14H,11H2,1-4H3
InChIKeyBOFZIGIMAYJPFH-UHFFFAOYSA-N
MW370.21 g/mol
LogP4.02
Rot. Bonds3

About 1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole

1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole (PubChem CID 171111038) has the molecular formula C20H21BF2N2O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole.

Molecular Properties

Compound Name1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole
PubChem CID171111038
Molecular FormulaC20H21BF2N2O2
Molecular Weight370.21 g/mol
Exact Mass370.17
IUPAC Name1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole
SMILESCC1(C)OB(C(F)=Cc2cc(F)ccc2C#CCn2cccn2)OC1(C)C
InChIInChI=1S/C20H21BF2N2O2/c1-19(2)20(3,4)27-21(26-19)18(23)14-16-13-17(22)9-8-15(16)7-5-11-25-12-6-10-24-25/h6,8-10,12-14H,11H2,1-4H3
InChIKeyBOFZIGIMAYJPFH-UHFFFAOYSA-N
XLogP4.02
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-[2-(2-chloro-4-fluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109668
1-[3-[2-fluoro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]imidazole
CID 171111051
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole
CID 171111656
2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110990
1-(3-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole
CID 171111808
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
1-(2-chloro-5-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110789
2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile
CID 171111222
2-[1-fluoro-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109706
1-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-thiophen-2-ylpyrazole
CID 171111696
2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111212

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole?
The IUPAC name of 1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole (CID 171111038) is 1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole.
What is the SMILES notation for 1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole?
The canonical SMILES for 1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole is CC1(C)OB(C(F)=Cc2cc(F)ccc2C#CCn2cccn2)OC1(C)C.
What is the InChIKey of 1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole?
The InChIKey is BOFZIGIMAYJPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF2N2O2/c1-19(2)20(3,4)27-21(26-19)18(23)14-16-13-17(22)9-8-15(16)7-5-11-25-12-6-10-24-25/h6,8-10,12-14H,11H2,1-4H3.
What are the key properties of 1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole?
1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole has a molecular weight of 370.21 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole is sourced from PubChem (CID 171111038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).