5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C25H23BrClFN6O3 — CID 166560258

About 5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 166560258) has the molecular formula C25H23BrClFN6O3 and a molecular weight of 589.85 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• PubChem CID: 166560258
• Molecular Formula: C25H23BrClFN6O3
• Molecular Weight: 589.85 g/mol
• Exact Mass: 588.07
• IUPAC Name: 5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• SMILES: C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1cn(C)nc1Cc1cn(CC2CC2)nc1Cl
• InChI: InChI=1S/C25H23BrClFN6O3/c1-14(37-23-8-17(26)10-29-25(23)34(35)36)20-9-18(28)5-6-19(20)21-13-32(2)30-22(21)7-16-12-33(31-24(16)27)11-15-3-4-15/h5-6,8-10,12-15H,3-4,7,11H2,1-2H3/t14-/m1/s1
• InChIKey: LDTHXEAVAIUNSG-CQSZACIVSA-N
• XLogP: 6.28
• TPSA: 100.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.85
LogP ≤ 5	6.28
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-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 166560258) is 5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

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

The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1cn(C)nc1Cc1cn(CC2CC2)nc1Cl.

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

The InChIKey is LDTHXEAVAIUNSG-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23BrClFN6O3/c1-14(37-23-8-17(26)10-29-25(23)34(35)36)20-9-18(28)5-6-19(20)21-13-32(2)30-22(21)7-16-12-33(31-24(16)27)11-15-3-4-15/h5-6,8-10,12-15H,3-4,7,11H2,1-2H3/t14-/m1/s1.

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

5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 589.85 g/mol, XLogP of 6.28, 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-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 166560258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).