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

C23H22ClFN6O3 — CID 169290102

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

3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 169290102) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• PubChem CID: 169290102
• Molecular Formula: C23H22ClFN6O3
• Molecular Weight: 484.92 g/mol
• Exact Mass: 484.14
• IUPAC Name: 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• SMILES: CCn1cc(Cc2cn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cccnc2[N+](=O)[O-])c(Cl)n1
• InChI: InChI=1S/C23H22ClFN6O3/c1-4-30-13-16(22(24)28-30)10-15-12-29(3)27-21(15)18-8-7-17(25)11-19(18)14(2)34-20-6-5-9-26-23(20)31(32)33/h5-9,11-14H,4,10H2,1-3H3/t14-/m1/s1
• InChIKey: ITKWRBAFMAGFJD-CQSZACIVSA-N
• XLogP: 5.13
• TPSA: 100.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.92
LogP ≤ 5	5.13
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 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The IUPAC name of 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 169290102) is 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

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

The canonical SMILES for 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is CCn1cc(Cc2cn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cccnc2[N+](=O)[O-])c(Cl)n1.

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

The InChIKey is ITKWRBAFMAGFJD-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-4-30-13-16(22(24)28-30)10-15-12-29(3)27-21(15)18-8-7-17(25)11-19(18)14(2)34-20-6-5-9-26-23(20)31(32)33/h5-9,11-14H,4,10H2,1-3H3/t14-/m1/s1.

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

3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 484.92 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 169290102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).