2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate

C15H10Br2N6O4 — CID 157359902

IUPAC2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1c[nH]c2ncc(Br)nc12.O=C(O)c1c[nH]c2ncc(Br)nc12
InChIInChI=1S/C8H6BrN3O2.C7H4BrN3O2/c1-14-8(13)4-2-10-7-6(4)12-5(9)3-11-7;8-4-2-10-6-5(11-4)3(1-9-6)7(12)13/h2-3H,1H3,(H,10,11);1-2H,(H,9,10)(H,12,13)
InChIKeyBIMZEYJANUUCCE-UHFFFAOYSA-N
MW498.09 g/mol
LogP2.93
Rot. Bonds2

About 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate

2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 157359902) has the molecular formula C15H10Br2N6O4 and a molecular weight of 498.09 g/mol. Its IUPAC name is 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Name2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
PubChem CID157359902
Molecular FormulaC15H10Br2N6O4
Molecular Weight498.09 g/mol
Exact Mass495.91
IUPAC Name2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCOC(=O)c1c[nH]c2ncc(Br)nc12.O=C(O)c1c[nH]c2ncc(Br)nc12
InChIInChI=1S/C8H6BrN3O2.C7H4BrN3O2/c1-14-8(13)4-2-10-7-6(4)12-5(9)3-11-7;8-4-2-10-6-5(11-4)3(1-9-6)7(12)13/h2-3H,1H3,(H,10,11);1-2H,(H,9,10)(H,12,13)
InChIKeyBIMZEYJANUUCCE-UHFFFAOYSA-N
XLogP2.93
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.09
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 157359902) is 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate is COC(=O)c1c[nH]c2ncc(Br)nc12.O=C(O)c1c[nH]c2ncc(Br)nc12.
What is the InChIKey of 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is BIMZEYJANUUCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2.C7H4BrN3O2/c1-14-8(13)4-2-10-7-6(4)12-5(9)3-11-7;8-4-2-10-6-5(11-4)3(1-9-6)7(12)13/h2-3H,1H3,(H,10,11);1-2H,(H,9,10)(H,12,13).
What are the key properties of 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 498.09 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;methyl 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 157359902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).