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

C26H31N3O3 — CID 43855991

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

5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855991) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43855991
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: 5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COCCCN1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1ccc(OCCC(C)C)cc1
• InChI: InChI=1S/C26H31N3O3/c1-18(2)14-17-32-21-12-10-20(11-13-21)25-22-23(19-8-5-4-6-9-19)27-28-24(22)26(30)29(25)15-7-16-31-3/h4-6,8-13,18,25H,7,14-17H2,1-3H3,(H,27,28)
• InChIKey: PMSVZJNDSQBAMY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.08
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 5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855991) is 5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1ccc(OCCC(C)C)cc1.

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

The InChIKey is PMSVZJNDSQBAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-18(2)14-17-32-21-12-10-20(11-13-21)25-22-23(19-8-5-4-6-9-19)27-28-24(22)26(30)29(25)15-7-16-31-3/h4-6,8-13,18,25H,7,14-17H2,1-3H3,(H,27,28).

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

5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 433.55 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methoxypropyl)-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).