ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate

C13H16BrN3O2 — CID 139789154

IUPACethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCCCCc1[nH]c2ncc(Br)nc2c1C(=O)OCC
InChIInChI=1S/C13H16BrN3O2/c1-3-5-6-8-10(13(18)19-4-2)11-12(16-8)15-7-9(14)17-11/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyRDRSAGAHUBWWOH-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate

ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 139789154) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
PubChem CID139789154
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Nameethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCCCCc1[nH]c2ncc(Br)nc2c1C(=O)OCC
InChIInChI=1S/C13H16BrN3O2/c1-3-5-6-8-10(13(18)19-4-2)11-12(16-8)15-7-9(14)17-11/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyRDRSAGAHUBWWOH-UHFFFAOYSA-N
XLogP3.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
CID 159060854
ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate;ethyl 6-methyl-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
CID 158326353
ethyl 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759072
ethyl 6-bromo-3-chloropyrazine-2-carboxylate
CID 130955436
ethyl 6-bromo-4-methyl-2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 166831298
ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
CID 59079325
methyl 2-butyl-4-methyl-1H-indole-3-carboxylate
CID 18946677
ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759073
ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 118582299
diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
CID 10611949
ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759070
ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
CID 18950842

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 139789154) is ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate is CCCCc1[nH]c2ncc(Br)nc2c1C(=O)OCC.
What is the InChIKey of ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is RDRSAGAHUBWWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-3-5-6-8-10(13(18)19-4-2)11-12(16-8)15-7-9(14)17-11/h7H,3-6H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 139789154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).