4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H37N3O3 — CID 43857112

About 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857112) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43857112
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(OCCC(C)C)c(OC)c1
• InChI: InChI=1S/C29H37N3O3/c1-6-7-8-16-32-28(22-13-14-23(24(18-22)34-5)35-17-15-19(2)3)25-26(30-31-27(25)29(32)33)21-11-9-20(4)10-12-21/h9-14,18-19,28H,6-8,15-17H2,1-5H3,(H,30,31)
• InChIKey: JSASBSNAMWVHDJ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	6.55
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-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857112) is 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(OCCC(C)C)c(OC)c1.

What is the InChIKey of 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is JSASBSNAMWVHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-6-7-8-16-32-28(22-13-14-23(24(18-22)34-5)35-17-15-19(2)3)25-26(30-31-27(25)29(32)33)21-11-9-20(4)10-12-21/h9-14,18-19,28H,6-8,15-17H2,1-5H3,(H,30,31).

What are the key properties of 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 475.63 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).