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

C24H24BrFN6O4 — CID 164718736

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

5-bromo-3-[(1R)-1-[2-[4-[(1-ethylpyrazol-4-yl)methyl]-5-methoxy-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164718736) has the molecular formula C24H24BrFN6O4 and a molecular weight of 559.40 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[4-[(1-ethylpyrazol-4-yl)methyl]-5-methoxy-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[(1R)-1-[2-[4-[(1-ethylpyrazol-4-yl)methyl]-5-methoxy-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• PubChem CID: 164718736
• Molecular Formula: C24H24BrFN6O4
• Molecular Weight: 559.40 g/mol
• Exact Mass: 558.10
• IUPAC Name: 5-bromo-3-[(1R)-1-[2-[4-[(1-ethylpyrazol-4-yl)methyl]-5-methoxy-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• SMILES: CCn1cc(Cc2c(-c3ccc(F)cc3[C@@H](C)Oc3cc(Br)cnc3[N+](=O)[O-])nn(C)c2OC)cn1
• InChI: InChI=1S/C24H24BrFN6O4/c1-5-31-13-15(11-28-31)8-20-22(29-30(3)24(20)35-4)18-7-6-17(26)10-19(18)14(2)36-21-9-16(25)12-27-23(21)32(33)34/h6-7,9-14H,5,8H2,1-4H3/t14-/m1/s1
• InChIKey: XOYXFXLDDQHGDX-CQSZACIVSA-N
• XLogP: 5.25
• TPSA: 110.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.40
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[4-[(1-ethylpyrazol-4-yl)methyl]-5-methoxy-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[(1R)-1-[2-[4-[(1-ethylpyrazol-4-yl)methyl]-5-methoxy-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164718736) is 5-bromo-3-[(1R)-1-[2-[4-[(1-ethylpyrazol-4-yl)methyl]-5-methoxy-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

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

The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[4-[(1-ethylpyrazol-4-yl)methyl]-5-methoxy-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is CCn1cc(Cc2c(-c3ccc(F)cc3[C@@H](C)Oc3cc(Br)cnc3[N+](=O)[O-])nn(C)c2OC)cn1.

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

The InChIKey is XOYXFXLDDQHGDX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24BrFN6O4/c1-5-31-13-15(11-28-31)8-20-22(29-30(3)24(20)35-4)18-7-6-17(26)10-19(18)14(2)36-21-9-16(25)12-27-23(21)32(33)34/h6-7,9-14H,5,8H2,1-4H3/t14-/m1/s1.

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

5-bromo-3-[(1R)-1-[2-[4-[(1-ethylpyrazol-4-yl)methyl]-5-methoxy-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 559.40 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(1R)-1-[2-[4-[(1-ethylpyrazol-4-yl)methyl]-5-methoxy-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164718736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).