3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H30ClN3O4 — CID 135669513

About 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669513) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135669513
• Molecular Formula: C26H30ClN3O4
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.19
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCO)cc1
• InChI: InChI=1S/C26H30ClN3O4/c1-2-3-4-5-15-34-19-10-7-17(8-11-19)25-22-23(20-16-18(27)9-12-21(20)32)28-29-24(22)26(33)30(25)13-6-14-31/h7-12,16,25,31-32H,2-6,13-15H2,1H3,(H,28,29)
• InChIKey: SUQIPXCZNLAAHZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 98.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
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 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669513) is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCO)cc1.

What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is SUQIPXCZNLAAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-2-3-4-5-15-34-19-10-7-17(8-11-19)25-22-23(20-16-18(27)9-12-21(20)32)28-29-24(22)26(33)30(25)13-6-14-31/h7-12,16,25,31-32H,2-6,13-15H2,1H3,(H,28,29).

What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 484.00 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).