3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H34ClN3O4 — CID 135586942

About 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586942) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586942
• Molecular Formula: C28H34ClN3O4
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.22
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccc(OCCC)c(OCC)c1
• InChI: InChI=1S/C28H34ClN3O4/c1-5-8-9-12-32-27(18-10-11-22(36-13-6-2)23(15-18)35-7-3)24-25(30-31-26(24)28(32)34)19-16-20(29)17(4)14-21(19)33/h10-11,14-16,27,33H,5-9,12-13H2,1-4H3,(H,30,31)
• InChIKey: SWLCFEVPAKFORW-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	6.67
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-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586942) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccc(OCCC)c(OCC)c1.

What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is SWLCFEVPAKFORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-5-8-9-12-32-27(18-10-11-22(36-13-6-2)23(15-18)35-7-3)24-25(30-31-26(24)28(32)34)19-16-20(29)17(4)14-21(19)33/h10-11,14-16,27,33H,5-9,12-13H2,1-4H3,(H,30,31).

What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 512.05 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).