4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H29N3O5 — CID 135555318

About 4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135555318) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135555318
• Molecular Formula: C28H29N3O5
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.21
• IUPAC Name: 4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC
• InChI: InChI=1S/C28H29N3O5/c1-4-5-12-36-22-11-9-18(15-23(22)34-3)27-24-25(20-14-17(2)8-10-21(20)32)29-30-26(24)28(33)31(27)16-19-7-6-13-35-19/h6-11,13-15,27,32H,4-5,12,16H2,1-3H3,(H,29,30)
• InChIKey: PCIPXFMKMDJIMZ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 100.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
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)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135555318) is 4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC.

What is the InChIKey of 4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is PCIPXFMKMDJIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-4-5-12-36-22-11-9-18(15-23(22)34-3)27-24-25(20-14-17(2)8-10-21(20)32)29-30-26(24)28(33)31(27)16-19-7-6-13-35-19/h6-11,13-15,27,32H,4-5,12,16H2,1-3H3,(H,29,30).

What are the key properties of 4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 487.56 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135555318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).