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

C27H33N3O5 — CID 43859135

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

4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859135) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43859135
• Molecular Formula: C27H33N3O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.24
• IUPAC Name: 4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2CCCOC)cc1OC
• InChI: InChI=1S/C27H33N3O5/c1-5-6-16-35-21-13-10-19(17-22(21)34-4)26-23-24(18-8-11-20(33-3)12-9-18)28-29-25(23)27(31)30(26)14-7-15-32-2/h8-13,17,26H,5-7,14-16H2,1-4H3,(H,28,29)
• InChIKey: DXFXXTFXCCHAMG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859135) is 4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2CCCOC)cc1OC.

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

The InChIKey is DXFXXTFXCCHAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-5-6-16-35-21-13-10-19(17-22(21)34-4)26-23-24(18-8-11-20(33-3)12-9-18)28-29-25(23)27(31)30(26)14-7-15-32-2/h8-13,17,26H,5-7,14-16H2,1-4H3,(H,28,29).

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

4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 479.58 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).