6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid

C17H16BrN3O3 — CID 83971605

IUPAC6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)nc1
InChIInChI=1S/C17H16BrN3O3/c18-14-4-1-12(2-5-14)16(22)21-9-7-20(8-10-21)15-6-3-13(11-19-15)17(23)24/h1-6,11H,7-10H2,(H,23,24)
InChIKeyDDCSVNWNGRZAAM-UHFFFAOYSA-N
MW390.24 g/mol
LogP2.50
Rot. Bonds3

About 6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid

6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 83971605) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID83971605
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)nc1
InChIInChI=1S/C17H16BrN3O3/c18-14-4-1-12(2-5-14)16(22)21-9-7-20(8-10-21)15-6-3-13(11-19-15)17(23)24/h1-6,11H,7-10H2,(H,23,24)
InChIKeyDDCSVNWNGRZAAM-UHFFFAOYSA-N
XLogP2.50
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971611
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 86981441
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971609
6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83967781
[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 55656561
6-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 167765714
(4-bromophenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 20867063
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 23432931
6-(4-butanoylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 83967770

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 83971605) is 6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)nc1.
What is the InChIKey of 6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is DDCSVNWNGRZAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c18-14-4-1-12(2-5-14)16(22)21-9-7-20(8-10-21)15-6-3-13(11-19-15)17(23)24/h1-6,11H,7-10H2,(H,23,24).
What are the key properties of 6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 390.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 83971605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).