4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H29N3O4 — CID 43856474

About 4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856474) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43856474
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: 4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1cc(OC)c(O)c(OC)c1
• InChI: InChI=1S/C25H29N3O4/c1-5-6-7-12-28-23(17-13-18(31-3)24(29)19(14-17)32-4)20-21(26-27-22(20)25(28)30)16-10-8-15(2)9-11-16/h8-11,13-14,23,29H,5-7,12H2,1-4H3,(H,26,27)
• InChIKey: CZORJMOOIDPNTC-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	4.84
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 4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856474) is 4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1cc(OC)c(O)c(OC)c1.

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

The InChIKey is CZORJMOOIDPNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-5-6-7-12-28-23(17-13-18(31-3)24(29)19(14-17)32-4)20-21(26-27-22(20)25(28)30)16-10-8-15(2)9-11-16/h8-11,13-14,23,29H,5-7,12H2,1-4H3,(H,26,27).

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

4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 435.52 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).