5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid

C17H18BrN3O2 — CID 136555441

IUPAC5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(CN2CCC(c3ccccc3Br)CC2)cn1
InChIInChI=1S/C17H18BrN3O2/c18-15-4-2-1-3-14(15)12-5-7-21(8-6-12)11-13-9-20-16(10-19-13)17(22)23/h1-4,9-10,12H,5-8,11H2,(H,22,23)
InChIKeyNBOWQIUQLSHTJL-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.32
Rot. Bonds4

About 5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid

5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid (PubChem CID 136555441) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid
PubChem CID136555441
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(CN2CCC(c3ccccc3Br)CC2)cn1
InChIInChI=1S/C17H18BrN3O2/c18-15-4-2-1-3-14(15)12-5-7-21(8-6-12)11-13-9-20-16(10-19-13)17(22)23/h1-4,9-10,12H,5-8,11H2,(H,22,23)
InChIKeyNBOWQIUQLSHTJL-UHFFFAOYSA-N
XLogP3.32
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3-(2-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid
CID 137343550
5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid
CID 154742405
5-[[2-(2-phenylethenyl)pyrrolidin-1-yl]methyl]pyrazine-2-carboxylic acid
CID 154747168
5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid
CID 136575201
2-[3-(2-bromophenyl)pyrrolidin-1-yl]ethanamine
CID 82625462
1-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119907746
5-bromo-2-[(4-fluoropiperidin-1-yl)methyl]pyridine
CID 164659359
1-[(2-cyclopropylphenyl)methyl]piperidine-4-carboxylic acid
CID 79982598
5-[(cyclobutylamino)methyl]pyrazine-2-carboxylic acid
CID 117213219
3-[[3-(2-bromophenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 166308620
3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 155958078
5-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrazine-2-carboxylic acid
CID 136555483

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid (CID 136555441) is 5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(CN2CCC(c3ccccc3Br)CC2)cn1.
What is the InChIKey of 5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid?
The InChIKey is NBOWQIUQLSHTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c18-15-4-2-1-3-14(15)12-5-7-21(8-6-12)11-13-9-20-16(10-19-13)17(22)23/h1-4,9-10,12H,5-8,11H2,(H,22,23).
What are the key properties of 5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid?
5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid has a molecular weight of 376.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-bromophenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 136555441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).