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

C26H30ClN3O5 — CID 135669465

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

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669465) has the molecular formula C26H30ClN3O5 and a molecular weight of 500.00 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135669465
• Molecular Formula: C26H30ClN3O5
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.19
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCO)cc1OC
• InChI: InChI=1S/C26H30ClN3O5/c1-3-4-5-6-13-35-20-10-7-16(14-21(20)34-2)25-22-23(18-15-17(27)8-9-19(18)32)28-29-24(22)26(33)30(25)11-12-31/h7-10,14-15,25,31-32H,3-6,11-13H2,1-2H3,(H,28,29)
• InChIKey: ZLNCSLBPBSTZMM-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 107.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
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-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669465) is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-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-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCO)cc1OC.

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

The InChIKey is ZLNCSLBPBSTZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5/c1-3-4-5-6-13-35-20-10-7-16(14-21(20)34-2)25-22-23(18-15-17(27)8-9-19(18)32)28-29-24(22)26(33)30(25)11-12-31/h7-10,14-15,25,31-32H,3-6,11-13H2,1-2H3,(H,28,29).

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

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 500.00 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 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-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).