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

C16H20BFN4O2 — CID 171111480

IUPAC2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylpyrazol-3-yl]pyrazine
SMILESCn1nc(-c2cnccn2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H20BFN4O2/c1-15(2)16(3,4)24-17(23-15)14(18)9-11-8-12(21-22(11)5)13-10-19-6-7-20-13/h6-10H,1-5H3
InChIKeySUUGJWZMCVRTBQ-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.82
Rot. Bonds3

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

2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylpyrazol-3-yl]pyrazine (PubChem CID 171111480) has the molecular formula C16H20BFN4O2 and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylpyrazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylpyrazol-3-yl]pyrazine
PubChem CID171111480
Molecular FormulaC16H20BFN4O2
Molecular Weight330.17 g/mol
Exact Mass330.17
IUPAC Name2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylpyrazol-3-yl]pyrazine
SMILESCn1nc(-c2cnccn2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H20BFN4O2/c1-15(2)16(3,4)24-17(23-15)14(18)9-11-8-12(21-22(11)5)13-10-19-6-7-20-13/h6-10H,1-5H3
InChIKeySUUGJWZMCVRTBQ-UHFFFAOYSA-N
XLogP2.82
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.82
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
5-fluoro-1-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 119031583
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo(1,5-a)pyridine
CID 125501389

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-methylpyrazol-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-methylpyrazol-3-yl]pyrazine (CID 171111480) is 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-3-yl]pyrazine is 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-methylpyrazol-3-yl]pyrazine?
The InChIKey is SUUGJWZMCVRTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN4O2/c1-15(2)16(3,4)24-17(23-15)14(18)9-11-8-12(21-22(11)5)13-10-19-6-7-20-13/h6-10H,1-5H3.
What are the key properties of 2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylpyrazol-3-yl]pyrazine?
2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylpyrazol-3-yl]pyrazine has a molecular weight of 330.17 g/mol, XLogP of 2.82, 3 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-methylpyrazol-3-yl]pyrazine is sourced from PubChem (CID 171111480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).