4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H33N3O3 — CID 43857016

About 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857016) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43857016
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCC2)cc1OC
• InChI: InChI=1S/C28H33N3O3/c1-4-5-16-34-22-15-14-20(17-23(22)33-3)27-24-25(19-12-10-18(2)11-13-19)29-30-26(24)28(32)31(27)21-8-6-7-9-21/h10-15,17,21,27H,4-9,16H2,1-3H3,(H,29,30)
• InChIKey: KAGNSMRJYURKDC-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857016) is 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCC2)cc1OC.

What is the InChIKey of 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is KAGNSMRJYURKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-4-5-16-34-22-15-14-20(17-23(22)33-3)27-24-25(19-12-10-18(2)11-13-19)29-30-26(24)28(32)31(27)21-8-6-7-9-21/h10-15,17,21,27H,4-9,16H2,1-3H3,(H,29,30).

What are the key properties of 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 459.59 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).