5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol

C26H29BrF2N6O3 — CID 165085846

About 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol

5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol (PubChem CID 165085846) has the molecular formula C26H29BrF2N6O3 and a molecular weight of 591.46 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol.

Molecular Properties

• Compound Name: 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol
• PubChem CID: 165085846
• Molecular Formula: C26H29BrF2N6O3
• Molecular Weight: 591.46 g/mol
• Exact Mass: 590.15
• IUPAC Name: 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol
• SMILES: CCn1cc(Cc2cn(C(C)(C)C)nc2-c2ccc(F)cc2[C@@H](C)O)cn1.O=[N+]([O-])c1ncc(Br)cc1F
• InChI: InChI=1S/C21H27FN4O.C5H2BrFN2O2/c1-6-25-12-15(11-23-25)9-16-13-26(21(3,4)5)24-20(16)18-8-7-17(22)10-19(18)14(2)27;6-3-1-4(7)5(8-2-3)9(10)11/h7-8,10-14,27H,6,9H2,1-5H3;1-2H/t14-;/m1./s1
• InChIKey: VWUYEBUQLQGZQZ-PFEQFJNWSA-N
• XLogP: 6.20
• TPSA: 111.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.46
LogP ≤ 5	6.20
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 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol?

The IUPAC name of 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol (CID 165085846) is 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol.

What is the SMILES notation for 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol?

The canonical SMILES for 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol is CCn1cc(Cc2cn(C(C)(C)C)nc2-c2ccc(F)cc2[C@@H](C)O)cn1.O=[N+]([O-])c1ncc(Br)cc1F.

What is the InChIKey of 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol?

The InChIKey is VWUYEBUQLQGZQZ-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H27FN4O.C5H2BrFN2O2/c1-6-25-12-15(11-23-25)9-16-13-26(21(3,4)5)24-20(16)18-8-7-17(22)10-19(18)14(2)27;6-3-1-4(7)5(8-2-3)9(10)11/h7-8,10-14,27H,6,9H2,1-5H3;1-2H/t14-;/m1./s1.

What are the key properties of 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol?

5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol has a molecular weight of 591.46 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 165085846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).