5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C23H20BrF3N6O3 — CID 164719548

About 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164719548) has the molecular formula C23H20BrF3N6O3 and a molecular weight of 565.35 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• PubChem CID: 164719548
• Molecular Formula: C23H20BrF3N6O3
• Molecular Weight: 565.35 g/mol
• Exact Mass: 564.07
• IUPAC Name: 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• SMILES: CCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1
• InChI: InChI=1S/C23H20BrF3N6O3/c1-3-31-12-14(10-29-31)6-17-9-19(22(26)27)30-32(17)20-5-4-16(25)8-18(20)13(2)36-21-7-15(24)11-28-23(21)33(34)35/h4-5,7-13,22H,3,6H2,1-2H3/t13-/m1/s1
• InChIKey: LLPWBYOLKJSORW-CYBMUJFWSA-N
• XLogP: 5.96
• TPSA: 100.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.35
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
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-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164719548) is 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

What is the SMILES notation for 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is CCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1.

What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The InChIKey is LLPWBYOLKJSORW-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20BrF3N6O3/c1-3-31-12-14(10-29-31)6-17-9-19(22(26)27)30-32(17)20-5-4-16(25)8-18(20)13(2)36-21-7-15(24)11-28-23(21)33(34)35/h4-5,7-13,22H,3,6H2,1-2H3/t13-/m1/s1.

What are the key properties of 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 565.35 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164719548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).