[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol

C9H11BrN3O2+ — CID 123887303

IUPAC[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol
SMILESC[n+]1cc(Br)nc2c(CO)cn(CO)c21
InChIInChI=1S/C9H11BrN3O2/c1-12-3-7(10)11-8-6(4-14)2-13(5-15)9(8)12/h2-3,14-15H,4-5H2,1H3/q+1
InChIKeyUWOVSSFCOXVEPC-UHFFFAOYSA-N
MW273.11 g/mol
LogP0.07
Rot. Bonds2

About [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol

[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol (PubChem CID 123887303) has the molecular formula C9H11BrN3O2+ and a molecular weight of 273.11 g/mol. Its IUPAC name is [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol.

Molecular Properties

Compound Name[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol
PubChem CID123887303
Molecular FormulaC9H11BrN3O2+
Molecular Weight273.11 g/mol
Exact Mass272.00
IUPAC Name[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol
SMILESC[n+]1cc(Br)nc2c(CO)cn(CO)c21
InChIInChI=1S/C9H11BrN3O2/c1-12-3-7(10)11-8-6(4-14)2-13(5-15)9(8)12/h2-3,14-15H,4-5H2,1H3/q+1
InChIKeyUWOVSSFCOXVEPC-UHFFFAOYSA-N
XLogP0.07
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-5-(hydroxymethyl)-3-methylpyrrolo[2,3-b]pyrazin-7-yl]methanol
CID 144576901
[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
4-amino-1-ethyl-5-(hydroxymethyl)pyrimidin-2-one
CID 167492181
(6-bromo-8-methylimidazo[1,2-a]pyrazin-2-yl)methanol
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[3-bromo-1-(4-methoxyphenyl)pyrazol-4-yl]methanol
CID 138506131
[3-bromo-1-(4-methylphenyl)pyrazol-4-yl]methanol
CID 165072337
4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol
CID 90680082
(6-bromo-2-methylimidazo[1,2-a]pyrazin-3-yl)methanol
CID 122601711
(5-bromo-1-tert-butylpyrazol-4-yl)methanol
CID 67491360
2,4-dibromo-1-ethylimidazole
CID 90043708
5-bromo-1-ethyl-3-methylpyrrolo[3,2-b]pyridine;ethane
CID 143014971
(5-bromo-[1,3]thiazolo[5,4-b]pyridin-7-yl)methanol
CID 175939673

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol?
The IUPAC name of [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol (CID 123887303) is [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol.
What is the SMILES notation for [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol?
The canonical SMILES for [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol is C[n+]1cc(Br)nc2c(CO)cn(CO)c21.
What is the InChIKey of [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol?
The InChIKey is UWOVSSFCOXVEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN3O2/c1-12-3-7(10)11-8-6(4-14)2-13(5-15)9(8)12/h2-3,14-15H,4-5H2,1H3/q+1.
What are the key properties of [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol?
[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol has a molecular weight of 273.11 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol is sourced from PubChem (CID 123887303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).