1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione

C17H16BrN3O2 — CID 53383762

IUPAC1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ccncc2)CC1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O2/c18-14-3-1-2-13(12-14)16(22)17(23)21-10-8-20(9-11-21)15-4-6-19-7-5-15/h1-7,12H,8-11H2
InChIKeyLTEQHUZDEBXMJP-UHFFFAOYSA-N
MW374.24 g/mol
LogP2.38
Rot. Bonds3

About 1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione

1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 53383762) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID53383762
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ccncc2)CC1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O2/c18-14-3-1-2-13(12-14)16(22)17(23)21-10-8-20(9-11-21)15-4-6-19-7-5-15/h1-7,12H,8-11H2
InChIKeyLTEQHUZDEBXMJP-UHFFFAOYSA-N
XLogP2.38
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione (CID 53383762) is 1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(c2ccncc2)CC1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is LTEQHUZDEBXMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c18-14-3-1-2-13(12-14)16(22)17(23)21-10-8-20(9-11-21)15-4-6-19-7-5-15/h1-7,12H,8-11H2.
What are the key properties of 1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione?
1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 374.24 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(4-pyridin-4-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 53383762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).