3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H30ClN3O2 — CID 43858112

About 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858112) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43858112
• Molecular Formula: C26H30ClN3O2
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.20
• IUPAC Name: 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CC(C)C)cc1
• InChI: InChI=1S/C26H30ClN3O2/c1-4-5-6-15-32-21-13-9-19(10-14-21)25-22-23(18-7-11-20(27)12-8-18)28-29-24(22)26(31)30(25)16-17(2)3/h7-14,17,25H,4-6,15-16H2,1-3H3,(H,28,29)
• InChIKey: QZYSVYSZVJEPSV-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858112) is 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CC(C)C)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is QZYSVYSZVJEPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-4-5-6-15-32-21-13-9-19(10-14-21)25-22-23(18-7-11-20(27)12-8-18)28-29-24(22)26(31)30(25)16-17(2)3/h7-14,17,25H,4-6,15-16H2,1-3H3,(H,28,29).

What are the key properties of 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 452.00 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).