1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine

C24H22Br2F2N6O3 — CID 164976826

About 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine

1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine (PubChem CID 164976826) has the molecular formula C24H22Br2F2N6O3 and a molecular weight of 640.28 g/mol. Its IUPAC name is 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine.

Molecular Properties

• Compound Name: 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine
• PubChem CID: 164976826
• Molecular Formula: C24H22Br2F2N6O3
• Molecular Weight: 640.28 g/mol
• Exact Mass: 638.01
• IUPAC Name: 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine
• SMILES: CC(O)c1cc(F)ccc1-c1nccn1Cc1cnn(C2CCC2)c1Br.O=[N+]([O-])c1ncc(Br)cc1F
• InChI: InChI=1S/C19H20BrFN4O.C5H2BrFN2O2/c1-12(26)17-9-14(21)5-6-16(17)19-22-7-8-24(19)11-13-10-23-25(18(13)20)15-3-2-4-15;6-3-1-4(7)5(8-2-3)9(10)11/h5-10,12,15,26H,2-4,11H2,1H3;1-2H
• InChIKey: DXGRBLAPHDBUJG-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 111.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.28
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine?

The IUPAC name of 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine (CID 164976826) is 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine.

What is the SMILES notation for 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine?

The canonical SMILES for 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine is CC(O)c1cc(F)ccc1-c1nccn1Cc1cnn(C2CCC2)c1Br.O=[N+]([O-])c1ncc(Br)cc1F.

What is the InChIKey of 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine?

The InChIKey is DXGRBLAPHDBUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4O.C5H2BrFN2O2/c1-12(26)17-9-14(21)5-6-16(17)19-22-7-8-24(19)11-13-10-23-25(18(13)20)15-3-2-4-15;6-3-1-4(7)5(8-2-3)9(10)11/h5-10,12,15,26H,2-4,11H2,1H3;1-2H.

What are the key properties of 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine?

1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine has a molecular weight of 640.28 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;5-bromo-3-fluoro-2-nitropyridine is sourced from PubChem (CID 164976826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).