5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C12H11BrN4O3 — CID 79343321

IUPAC5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2nc[nH]c2CN1C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C12H11BrN4O3/c13-6-1-8(14-3-6)11(18)17-4-9-7(15-5-16-9)2-10(17)12(19)20/h1,3,5,10,14H,2,4H2,(H,15,16)(H,19,20)
InChIKeyZIKKYTXMZSFVIX-UHFFFAOYSA-N
MW339.15 g/mol
LogP1.15
Rot. Bonds2

About 5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 79343321) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID79343321
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2nc[nH]c2CN1C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C12H11BrN4O3/c13-6-1-8(14-3-6)11(18)17-4-9-7(15-5-16-9)2-10(17)12(19)20/h1,3,5,10,14H,2,4H2,(H,15,16)(H,19,20)
InChIKeyZIKKYTXMZSFVIX-UHFFFAOYSA-N
XLogP1.15
TPSA102.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 79343321) is 5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)C1Cc2nc[nH]c2CN1C(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is ZIKKYTXMZSFVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c13-6-1-8(14-3-6)11(18)17-4-9-7(15-5-16-9)2-10(17)12(19)20/h1,3,5,10,14H,2,4H2,(H,15,16)(H,19,20).
What are the key properties of 5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 339.15 g/mol, XLogP of 1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 79343321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).