2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine

C13H17BN4O2 — CID 164662531

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine
SMILESCC1(C)OB(c2cn(-c3cnccn3)cn2)OC1(C)C
InChIInChI=1S/C13H17BN4O2/c1-12(2)13(3,4)20-14(19-12)10-8-18(9-17-10)11-7-15-5-6-16-11/h5-9H,1-4H3
InChIKeyBLXUNBLLIGCQNL-UHFFFAOYSA-N
MW272.12 g/mol
LogP0.96
Rot. Bonds2

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

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine (PubChem CID 164662531) has the molecular formula C13H17BN4O2 and a molecular weight of 272.12 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine
PubChem CID164662531
Molecular FormulaC13H17BN4O2
Molecular Weight272.12 g/mol
Exact Mass272.14
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine
SMILESCC1(C)OB(c2cn(-c3cnccn3)cn2)OC1(C)C
InChIInChI=1S/C13H17BN4O2/c1-12(2)13(3,4)20-14(19-12)10-8-18(9-17-10)11-7-15-5-6-16-11/h5-9H,1-4H3
InChIKeyBLXUNBLLIGCQNL-UHFFFAOYSA-N
XLogP0.96
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine (CID 164662531) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine is CC1(C)OB(c2cn(-c3cnccn3)cn2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine?
The InChIKey is BLXUNBLLIGCQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN4O2/c1-12(2)13(3,4)20-14(19-12)10-8-18(9-17-10)11-7-15-5-6-16-11/h5-9H,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine has a molecular weight of 272.12 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine is sourced from PubChem (CID 164662531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).