6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one

C25H29N3O5 — CID 18623347

About 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one

6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one (PubChem CID 18623347) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

• Compound Name: 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one
• PubChem CID: 18623347
• Molecular Formula: C25H29N3O5
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.21
• IUPAC Name: 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one
• SMILES: CCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2)N=C1c1ccc(OC)c(OC2CCCC2)c1
• InChI: InChI=1S/C25H29N3O5/c1-3-18-15-24(29)27(16-17-7-6-8-20(13-17)28(30)31)26-25(18)19-11-12-22(32-2)23(14-19)33-21-9-4-5-10-21/h6-8,11-14,18,21H,3-5,9-10,15-16H2,1-2H3
• InChIKey: INXIGJIXRPXQFG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 94.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one?

The IUPAC name of 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one (CID 18623347) is 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one.

What is the SMILES notation for 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one?

The canonical SMILES for 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one is CCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2)N=C1c1ccc(OC)c(OC2CCCC2)c1.

What is the InChIKey of 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one?

The InChIKey is INXIGJIXRPXQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-3-18-15-24(29)27(16-17-7-6-8-20(13-17)28(30)31)26-25(18)19-11-12-22(32-2)23(14-19)33-21-9-4-5-10-21/h6-8,11-14,18,21H,3-5,9-10,15-16H2,1-2H3.

What are the key properties of 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one?

6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one has a molecular weight of 451.52 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 18623347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).