ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate

C13H15BrN4O2 — CID 84611937

IUPACethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C#N)cc2Br)CC1
InChIInChI=1S/C13H15BrN4O2/c1-2-20-13(19)18-5-3-17(4-6-18)12-11(14)7-10(8-15)9-16-12/h7,9H,2-6H2,1H3
InChIKeyPSTZSYREFKNIOU-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.99
Rot. Bonds2

About ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate

ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 84611937) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate
PubChem CID84611937
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Nameethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C#N)cc2Br)CC1
InChIInChI=1S/C13H15BrN4O2/c1-2-20-13(19)18-5-3-17(4-6-18)12-11(14)7-10(8-15)9-16-12/h7,9H,2-6H2,1H3
InChIKeyPSTZSYREFKNIOU-UHFFFAOYSA-N
XLogP1.99
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(5-amino-3-bromo-2-pyridinyl)piperazine-1-carboxylate
CID 107876726
ethyl 4-(4-cyano-6-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 107876946
ethyl 4-(4-cyano-2,6-difluorophenyl)piperazine-1-carboxylate
CID 60602596
5-amino-2-(4-ethoxycarbonylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 98032415
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
ethyl 5-(5-cyano-2-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazole-2-carboxylate
CID 168909370
ethyl 4-(3-aminopyrazin-2-yl)piperazine-1-carboxylate
CID 103633734
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 133360706
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
ethyl 4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862923

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate (CID 84611937) is ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(C#N)cc2Br)CC1.
What is the InChIKey of ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is PSTZSYREFKNIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-2-20-13(19)18-5-3-17(4-6-18)12-11(14)7-10(8-15)9-16-12/h7,9H,2-6H2,1H3.
What are the key properties of ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate?
ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 339.19 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-5-cyano-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 84611937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).