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

C29H36ClN3O5 — CID 135670291

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

3-(5-chloro-2-hydroxyphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670291) has the molecular formula C29H36ClN3O5 and a molecular weight of 542.08 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135670291
• Molecular Formula: C29H36ClN3O5
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.23
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC
• InChI: InChI=1S/C29H36ClN3O5/c1-5-6-7-14-38-23-12-9-19(16-24(23)36-4)28-25-26(21-17-20(30)10-11-22(21)34)31-32-27(25)29(35)33(28)13-8-15-37-18(2)3/h9-12,16-18,28,34H,5-8,13-15H2,1-4H3,(H,31,32)
• InChIKey: AOSHFXWCMAJHCA-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	6.37
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-(3-methoxy-4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135670291) is 3-(5-chloro-2-hydroxyphenyl)-4-(3-methoxy-4-pentoxyphenyl)-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-(3-methoxy-4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC.

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

The InChIKey is AOSHFXWCMAJHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O5/c1-5-6-7-14-38-23-12-9-19(16-24(23)36-4)28-25-26(21-17-20(30)10-11-22(21)34)31-32-27(25)29(35)33(28)13-8-15-37-18(2)3/h9-12,16-18,28,34H,5-8,13-15H2,1-4H3,(H,31,32).

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

3-(5-chloro-2-hydroxyphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 542.08 g/mol, XLogP of 6.37, 13 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-(3-methoxy-4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).