2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone

C17H22BN3O2 — CID 145471006

IUPAC2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone
SMILESCC1(C)CB(c2ccc(C(=O)Cn3ccnc3)nc2)OC1(C)C
InChIInChI=1S/C17H22BN3O2/c1-16(2)11-18(23-17(16,3)4)13-5-6-14(20-9-13)15(22)10-21-8-7-19-12-21/h5-9,12H,10-11H2,1-4H3
InChIKeyXXWFNLYQAYSBCP-UHFFFAOYSA-N
MW311.19 g/mol
LogP2.19
Rot. Bonds4

About 2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone

2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone (PubChem CID 145471006) has the molecular formula C17H22BN3O2 and a molecular weight of 311.19 g/mol. Its IUPAC name is 2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone
PubChem CID145471006
Molecular FormulaC17H22BN3O2
Molecular Weight311.19 g/mol
Exact Mass311.18
IUPAC Name2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone
SMILESCC1(C)CB(c2ccc(C(=O)Cn3ccnc3)nc2)OC1(C)C
InChIInChI=1S/C17H22BN3O2/c1-16(2)11-18(23-17(16,3)4)13-5-6-14(20-9-13)15(22)10-21-8-7-19-12-21/h5-9,12H,10-11H2,1-4H3
InChIKeyXXWFNLYQAYSBCP-UHFFFAOYSA-N
XLogP2.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-pyridinyl)-2-imidazol-1-ylethanone
CID 23627079
2-imidazol-1-yl-1-pyridin-3-ylethanone
CID 70494424
2-imidazol-1-yl-1-thiophen-2-ylethanone
CID 14264751
1-(4-cycloheptylphenyl)-2-imidazol-1-ylethanone
CID 54279792
(4R)-4-hydroxy-3-(4-imidazol-1-ylbutyl)-4,5,5-trimethyl-1,3-oxazolidin-2-one
CID 7306003
2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethanone
CID 14988698
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone
CID 171939360
1-(4-cyclopentyl-2-methylphenyl)-2-imidazol-1-ylethanone
CID 20561718
5-hydrazinyl-N-(2-imidazol-1-ylethyl)pyrazine-2-carboxamide
CID 107378052
1-(3-chlorophenyl)-2-imidazol-1-ylethanone;nitric acid
CID 117068688
[2-methylsulfonyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanol
CID 123564274
imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 175068072

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone?
The IUPAC name of 2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone (CID 145471006) is 2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone is CC1(C)CB(c2ccc(C(=O)Cn3ccnc3)nc2)OC1(C)C.
What is the InChIKey of 2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone?
The InChIKey is XXWFNLYQAYSBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3O2/c1-16(2)11-18(23-17(16,3)4)13-5-6-14(20-9-13)15(22)10-21-8-7-19-12-21/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone?
2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone has a molecular weight of 311.19 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 145471006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).