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

C23H22BrFN6O4 — CID 164718959

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

5-bromo-3-[(1R)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164718959) has the molecular formula C23H22BrFN6O4 and a molecular weight of 545.37 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[(1R)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• PubChem CID: 164718959
• Molecular Formula: C23H22BrFN6O4
• Molecular Weight: 545.37 g/mol
• Exact Mass: 544.09
• IUPAC Name: 5-bromo-3-[(1R)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• SMILES: CCn1cc(Cc2cc(OC)nn2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1
• InChI: InChI=1S/C23H22BrFN6O4/c1-4-29-13-15(11-27-29)7-18-10-22(34-3)28-30(18)20-6-5-17(25)9-19(20)14(2)35-21-8-16(24)12-26-23(21)31(32)33/h5-6,8-14H,4,7H2,1-3H3/t14-/m1/s1
• InChIKey: FSYDEENHZSVOIE-CQSZACIVSA-N
• XLogP: 5.03
• TPSA: 110.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.37
LogP ≤ 5	5.03
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-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[(1R)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164718959) is 5-bromo-3-[(1R)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

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

The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is CCn1cc(Cc2cc(OC)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-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The InChIKey is FSYDEENHZSVOIE-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22BrFN6O4/c1-4-29-13-15(11-27-29)7-18-10-22(34-3)28-30(18)20-6-5-17(25)9-19(20)14(2)35-21-8-16(24)12-26-23(21)31(32)33/h5-6,8-14H,4,7H2,1-3H3/t14-/m1/s1.

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

5-bromo-3-[(1R)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 545.37 g/mol, XLogP of 5.03, 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-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164718959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).