3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C30H38ClN3O5 — CID 135670332

About 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670332) has the molecular formula C30H38ClN3O5 and a molecular weight of 556.10 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135670332
• Molecular Formula: C30H38ClN3O5
• Molecular Weight: 556.10 g/mol
• Exact Mass: 555.25
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC
• InChI: InChI=1S/C30H38ClN3O5/c1-5-6-7-8-15-39-24-13-10-20(17-25(24)37-4)29-26-27(22-18-21(31)11-12-23(22)35)32-33-28(26)30(36)34(29)14-9-16-38-19(2)3/h10-13,17-19,29,35H,5-9,14-16H2,1-4H3,(H,32,33)
• InChIKey: GGEICMQFKJSYMO-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.10
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135670332) is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC.

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

The InChIKey is GGEICMQFKJSYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O5/c1-5-6-7-8-15-39-24-13-10-20(17-25(24)37-4)29-26-27(22-18-21(31)11-12-23(22)35)32-33-28(26)30(36)34(29)14-9-16-38-19(2)3/h10-13,17-19,29,35H,5-9,14-16H2,1-4H3,(H,32,33).

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

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 556.10 g/mol, XLogP of 6.76, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).