1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid

C16H16BrN3O3 — CID 112707721

IUPAC1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nccn(-c3ccc(Br)cc3)c2=O)C1
InChIInChI=1S/C16H16BrN3O3/c17-12-3-5-13(6-4-12)20-9-7-18-14(15(20)21)19-8-1-2-11(10-19)16(22)23/h3-7,9,11H,1-2,8,10H2,(H,22,23)
InChIKeyYFQGNOLWSDQIOV-UHFFFAOYSA-N
MW378.23 g/mol
LogP2.30
Rot. Bonds3

About 1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid

1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid (PubChem CID 112707721) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid
PubChem CID112707721
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nccn(-c3ccc(Br)cc3)c2=O)C1
InChIInChI=1S/C16H16BrN3O3/c17-12-3-5-13(6-4-12)20-9-7-18-14(15(20)21)19-8-1-2-11(10-19)16(22)23/h3-7,9,11H,1-2,8,10H2,(H,22,23)
InChIKeyYFQGNOLWSDQIOV-UHFFFAOYSA-N
XLogP2.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-bromo-2-fluorophenoxy)pyrazin-2-yl]piperidine-3-carboxylic acid
CID 112707802
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103
(3R)-1-pyridazin-4-ylpiperidine-3-carboxylic acid
CID 124676115
3-(3-aminopyrrolidin-1-yl)-1-(4-bromo-3-methylphenyl)pyrazin-2-one
CID 112707759
6-(4-bromophenyl)-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-5-one
CID 30467452
1-(4-formylphenyl)piperidine-3-carboxylic acid
CID 83972018
3-(3-hydroxypiperidin-1-yl)-1-methylpyrazin-2-one
CID 62940622
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
(3R)-1-pyridin-3-ylpiperidine-3-carboxylic acid
CID 86332569
1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 21003304
1-pyrazolo[1,5-a]pyrazin-4-ylpiperidine-3-carboxamide
CID 172899821
methyl 1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylate
CID 115538473

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid (CID 112707721) is 1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2nccn(-c3ccc(Br)cc3)c2=O)C1.
What is the InChIKey of 1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is YFQGNOLWSDQIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c17-12-3-5-13(6-4-12)20-9-7-18-14(15(20)21)19-8-1-2-11(10-19)16(22)23/h3-7,9,11H,1-2,8,10H2,(H,22,23).
What are the key properties of 1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid?
1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 378.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 112707721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).