1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

C24H22N4O5 — CID 40940440

About 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 40940440) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
• PubChem CID: 40940440
• Molecular Formula: C24H22N4O5
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.16
• IUPAC Name: 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
• SMILES: COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C24H22N4O5/c1-16-8-13-22(24(25-16)28(30)31)33-15-23(29)27-21(18-9-11-19(32-2)12-10-18)14-20(26-27)17-6-4-3-5-7-17/h3-13,21H,14-15H2,1-2H3/t21-/m1/s1
• InChIKey: RXTGLDWVAYMWEP-OAQYLSRUSA-N
• XLogP: 4.06
• TPSA: 107.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?

The IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (CID 40940440) is 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

What is the SMILES notation for 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?

The canonical SMILES for 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1.

What is the InChIKey of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?

The InChIKey is RXTGLDWVAYMWEP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-16-8-13-22(24(25-16)28(30)31)33-15-23(29)27-21(18-9-11-19(32-2)12-10-18)14-20(26-27)17-6-4-3-5-7-17/h3-13,21H,14-15H2,1-2H3/t21-/m1/s1.

What are the key properties of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?

1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 446.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 40940440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).