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

C29H36ClN3O4 — CID 135669771

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

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669771) has the molecular formula C29H36ClN3O4 and a molecular weight of 526.08 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135669771
• Molecular Formula: C29H36ClN3O4
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.24
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCCC)cc1OC
• InChI: InChI=1S/C29H36ClN3O4/c1-4-6-8-10-16-37-23-14-11-19(17-24(23)36-3)28-25-26(21-18-20(30)12-13-22(21)34)31-32-27(25)29(35)33(28)15-9-7-5-2/h11-14,17-18,28,34H,4-10,15-16H2,1-3H3,(H,31,32)
• InChIKey: JLKKLQDGXCVIAU-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
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-hexoxy-3-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669771) is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-pentyl-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-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCCC)cc1OC.

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

The InChIKey is JLKKLQDGXCVIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O4/c1-4-6-8-10-16-37-23-14-11-19(17-24(23)36-3)28-25-26(21-18-20(30)12-13-22(21)34)31-32-27(25)29(35)33(28)15-9-7-5-2/h11-14,17-18,28,34H,4-10,15-16H2,1-3H3,(H,31,32).

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

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 526.08 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).