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

C29H35N3O3 — CID 43857011

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

4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857011) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43857011
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: 4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCCC2)cc1OC
• InChI: InChI=1S/C29H35N3O3/c1-4-5-17-35-23-16-15-21(18-24(23)34-3)28-25-26(20-13-11-19(2)12-14-20)30-31-27(25)29(33)32(28)22-9-7-6-8-10-22/h11-16,18,22,28H,4-10,17H2,1-3H3,(H,30,31)
• InChIKey: PTAAKVBSVNTZMG-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	6.45
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-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857011) is 4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCCC2)cc1OC.

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

The InChIKey is PTAAKVBSVNTZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-4-5-17-35-23-16-15-21(18-24(23)34-3)28-25-26(20-13-11-19(2)12-14-20)30-31-27(25)29(33)32(28)22-9-7-6-8-10-22/h11-16,18,22,28H,4-10,17H2,1-3H3,(H,30,31).

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

4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 473.62 g/mol, XLogP of 6.45, 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-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).