5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid

C13H18BrN3O2 — CID 55247393

IUPAC5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCCC1CN(c2ncc(Br)cc2C(=O)O)CCN1C
InChIInChI=1S/C13H18BrN3O2/c1-3-10-8-17(5-4-16(10)2)12-11(13(18)19)6-9(14)7-15-12/h6-7,10H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyIDFNUSIYQCEUSH-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.07
Rot. Bonds3

About 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid

5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 55247393) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID55247393
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCCC1CN(c2ncc(Br)cc2C(=O)O)CCN1C
InChIInChI=1S/C13H18BrN3O2/c1-3-10-8-17(5-4-16(10)2)12-11(13(18)19)6-9(14)7-15-12/h6-7,10H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyIDFNUSIYQCEUSH-UHFFFAOYSA-N
XLogP2.07
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 55247393) is 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid is CCC1CN(c2ncc(Br)cc2C(=O)O)CCN1C.
What is the InChIKey of 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is IDFNUSIYQCEUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-3-10-8-17(5-4-16(10)2)12-11(13(18)19)6-9(14)7-15-12/h6-7,10H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 328.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 55247393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).