2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine

C19H26BFN4O2 — CID 171111484

IUPAC2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine
SMILESCC(C)Cn1nc(-c2cnccn2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BFN4O2/c1-13(2)12-25-14(9-15(24-25)16-11-22-7-8-23-16)10-17(21)20-26-18(3,4)19(5,6)27-20/h7-11,13H,12H2,1-6H3
InChIKeyDYCHFLYCVAUHGM-UHFFFAOYSA-N
MW372.25 g/mol
LogP3.94
Rot. Bonds5

About 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine

2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine (PubChem CID 171111484) has the molecular formula C19H26BFN4O2 and a molecular weight of 372.25 g/mol. Its IUPAC name is 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine
PubChem CID171111484
Molecular FormulaC19H26BFN4O2
Molecular Weight372.25 g/mol
Exact Mass372.21
IUPAC Name2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine
SMILESCC(C)Cn1nc(-c2cnccn2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BFN4O2/c1-13(2)12-25-14(9-15(24-25)16-11-22-7-8-23-16)10-17(21)20-26-18(3,4)19(5,6)27-20/h7-11,13H,12H2,1-6H3
InChIKeyDYCHFLYCVAUHGM-UHFFFAOYSA-N
XLogP3.94
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 4961249
1-(4-Pyridinomethyl)pyrazole-4-boronic acid pinacol ester
CID 17749926
1-(Pyridin-2-ylmethyl)-1H-pyrazole-4-boronic acid, pinacol ester
CID 17999186
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 56965771
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 58385948
3-(1H-pyrazol-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66521250
4-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)pyridine
CID 66521283
1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 66521413
1-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
CID 67249134
1-Phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 70700444
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo(1,5-a)pyridine
CID 125501389
5-(Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo(1,5-a)pyridine
CID 131637505

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine?
The IUPAC name of 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine (CID 171111484) is 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine.
What is the SMILES notation for 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine?
The canonical SMILES for 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine is CC(C)Cn1nc(-c2cnccn2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine?
The InChIKey is DYCHFLYCVAUHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BFN4O2/c1-13(2)12-25-14(9-15(24-25)16-11-22-7-8-23-16)10-17(21)20-26-18(3,4)19(5,6)27-20/h7-11,13H,12H2,1-6H3.
What are the key properties of 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine?
2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine has a molecular weight of 372.25 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine is sourced from PubChem (CID 171111484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).