[2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C15H12Br2N6O4 — CID 159773103

IUPAC[2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncc(Br)nc12.OCc1cn(CO)c2ncc(Br)nc12
InChIInChI=1S/C8H8BrN3O2.C7H4BrN3O2/c9-6-1-10-8-7(11-6)5(3-13)2-12(8)4-14;8-4-2-10-6-5(11-4)3(1-9-6)7(12)13/h1-2,13-14H,3-4H2;1-2H,(H,9,10)(H,12,13)
InChIKeyNGJKGPUJZZPABC-UHFFFAOYSA-N
MW500.11 g/mol
LogP2.05
Rot. Bonds3

About [2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

[2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 159773103) has the molecular formula C15H12Br2N6O4 and a molecular weight of 500.11 g/mol. Its IUPAC name is [2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name[2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID159773103
Molecular FormulaC15H12Br2N6O4
Molecular Weight500.11 g/mol
Exact Mass497.93
IUPAC Name[2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncc(Br)nc12.OCc1cn(CO)c2ncc(Br)nc12
InChIInChI=1S/C8H8BrN3O2.C7H4BrN3O2/c9-6-1-10-8-7(11-6)5(3-13)2-12(8)4-14;8-4-2-10-6-5(11-4)3(1-9-6)7(12)13/h1-2,13-14H,3-4H2;1-2H,(H,9,10)(H,12,13)
InChIKeyNGJKGPUJZZPABC-UHFFFAOYSA-N
XLogP2.05
TPSA150.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.11
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

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Related Compounds

2-bromo-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-(1-ethylpyrazol-4-yl)-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 161214883
1-(2-anilino-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethylpropan-1-one;1-[2-anilino-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 159711522
2-prop-1-en-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 89453189
[2-bromo-7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;2-bromo-N-tert-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 159357932
2-(3-chloro-6-fluoroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280025
2-anilino-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 89453154
2-imidazo[1,2-a]pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279509
2-(5-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279955
[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol
CID 123887303
(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclopentyl)methanone;(1-methylcyclopentyl)-[2-(4-methyl-3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
CID 143853747
2-(6-chloroindazol-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280006
5H-pyrrolo[2,3-b]pyrazine-2,7-dicarboxamide
CID 177290599

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of [2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 159773103) is [2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for [2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for [2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is O=C(O)c1c[nH]c2ncc(Br)nc12.OCc1cn(CO)c2ncc(Br)nc12.
What is the InChIKey of [2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is NGJKGPUJZZPABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O2.C7H4BrN3O2/c9-6-1-10-8-7(11-6)5(3-13)2-12(8)4-14;8-4-2-10-6-5(11-4)3(1-9-6)7(12)13/h1-2,13-14H,3-4H2;1-2H,(H,9,10)(H,12,13).
What are the key properties of [2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
[2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 500.11 g/mol, XLogP of 2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(hydroxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]methanol;2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 159773103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).