(5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol

C24H22BrN7O3 — CID 157073140

About (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol

(5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol (PubChem CID 157073140) has the molecular formula C24H22BrN7O3 and a molecular weight of 536.39 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol.

Molecular Properties

• Compound Name: (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol
• PubChem CID: 157073140
• Molecular Formula: C24H22BrN7O3
• Molecular Weight: 536.39 g/mol
• Exact Mass: 535.10
• IUPAC Name: (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol
• SMILES: O=Cc1cncc(-n2ccnc2)c1.OCc1cncc(-n2ccnc2)c1.OCc1cncc(Br)c1
• InChI: InChI=1S/C9H9N3O.C9H7N3O.C6H6BrNO/c2*13-6-8-3-9(5-11-4-8)12-2-1-10-7-12;7-6-1-5(4-9)2-8-3-6/h1-5,7,13H,6H2;1-7H;1-3,9H,4H2
• InChIKey: ACQWOSRNYABVPZ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 131.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.39
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol?

The IUPAC name of (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol (CID 157073140) is (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol.

What is the SMILES notation for (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol?

The canonical SMILES for (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol is O=Cc1cncc(-n2ccnc2)c1.OCc1cncc(-n2ccnc2)c1.OCc1cncc(Br)c1.

What is the InChIKey of (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol?

The InChIKey is ACQWOSRNYABVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O.C9H7N3O.C6H6BrNO/c2*13-6-8-3-9(5-11-4-8)12-2-1-10-7-12;7-6-1-5(4-9)2-8-3-6/h1-5,7,13H,6H2;1-7H;1-3,9H,4H2.

What are the key properties of (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol?

(5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol has a molecular weight of 536.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol is sourced from PubChem (CID 157073140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).