4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H31N3O4 — CID 43855917

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

4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855917) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43855917
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CC2CCCO2)cc1OC
• InChI: InChI=1S/C27H31N3O4/c1-3-4-14-34-21-13-12-19(16-22(21)32-2)26-23-24(18-9-6-5-7-10-18)28-29-25(23)27(31)30(26)17-20-11-8-15-33-20/h5-7,9-10,12-13,16,20,26H,3-4,8,11,14-15,17H2,1-2H3,(H,28,29)
• InChIKey: XGNKNHBIMJOVSO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855917) is 4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CC2CCCO2)cc1OC.

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

The InChIKey is XGNKNHBIMJOVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-4-14-34-21-13-12-19(16-22(21)32-2)26-23-24(18-9-6-5-7-10-18)28-29-25(23)27(31)30(26)17-20-11-8-15-33-20/h5-7,9-10,12-13,16,20,26H,3-4,8,11,14-15,17H2,1-2H3,(H,28,29).

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

4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 461.56 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).