1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone

C24H22BBrN4O4 — CID 158770694

IUPAC1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone
SMILESCC(=O)c1cncc(-c2ccncc2)c1.CC(=O)c1cncc(Br)c1.OB(O)c1ccncc1
InChIInChI=1S/C12H10N2O.C7H6BrNO.C5H6BNO2/c1-9(15)11-6-12(8-14-7-11)10-2-4-13-5-3-10;1-5(10)6-2-7(8)4-9-3-6;8-6(9)5-1-3-7-4-2-5/h2-8H,1H3;2-4H,1H3;1-4,8-9H
InChIKeyIPVAYIXEOMUCST-UHFFFAOYSA-N
MW521.18 g/mol
LogP3.15
Rot. Bonds4

About 1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone

1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone (PubChem CID 158770694) has the molecular formula C24H22BBrN4O4 and a molecular weight of 521.18 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone
PubChem CID158770694
Molecular FormulaC24H22BBrN4O4
Molecular Weight521.18 g/mol
Exact Mass520.09
IUPAC Name1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone
SMILESCC(=O)c1cncc(-c2ccncc2)c1.CC(=O)c1cncc(Br)c1.OB(O)c1ccncc1
InChIInChI=1S/C12H10N2O.C7H6BrNO.C5H6BNO2/c1-9(15)11-6-12(8-14-7-11)10-2-4-13-5-3-10;1-5(10)6-2-7(8)4-9-3-6;8-6(9)5-1-3-7-4-2-5/h2-8H,1H3;2-4H,1H3;1-4,8-9H
InChIKeyIPVAYIXEOMUCST-UHFFFAOYSA-N
XLogP3.15
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.18
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one
CID 143621639
2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
CID 157165928
2-Bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 161426927
(5-Bromo-2-fluoro-3-pyridinyl)-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone
CID 170546173
trans-Tetraaquabis[bis(pyridin-3-yl)methanone-kappaN]manganese(II) bis(perchlorate)
CID 168310148
2-(4-Bromopyridin-3-yl)-2-methyl-1-(pyridin-3-yl)propan-1-one
CID 13033037
1,4-Bis(2-pyridin-2-yl-3-pyridinyl)butane-1,2,3,4-tetrone
CID 22753035
4-Bromophenyl-3-pyridylketone
CID 53446548
[2-[[3-[1-[(2-Boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 58342255
8-Methyl-1-[5-(5-pyridin-3-yl-3-pyridinyl)-3-pyridinyl]non-8-ene-1,7-dione
CID 58342258
1-(2-Pyridin-2-yl-3-pyridinyl)-2-(6-pyridin-2-yl-2-pyridinyl)ethanone
CID 68750040
Bis[4-(2-bromophenyl)-3-pyridinyl]methanone
CID 70585994

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone?
The IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone (CID 158770694) is 1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone is CC(=O)c1cncc(-c2ccncc2)c1.CC(=O)c1cncc(Br)c1.OB(O)c1ccncc1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone?
The InChIKey is IPVAYIXEOMUCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O.C7H6BrNO.C5H6BNO2/c1-9(15)11-6-12(8-14-7-11)10-2-4-13-5-3-10;1-5(10)6-2-7(8)4-9-3-6;8-6(9)5-1-3-7-4-2-5/h2-8H,1H3;2-4H,1H3;1-4,8-9H.
What are the key properties of 1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone?
1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone has a molecular weight of 521.18 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)ethanone;pyridin-4-ylboronic acid;1-(5-pyridin-4-yl-3-pyridinyl)ethanone is sourced from PubChem (CID 158770694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).