4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C32H36N4O4 — CID 135786349

About 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786349) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135786349
• Molecular Formula: C32H36N4O4
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.27
• IUPAC Name: 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC
• InChI: InChI=1S/C32H36N4O4/c1-5-6-7-8-14-40-25-12-11-23(17-26(25)39-4)31-28-29(27-21(3)15-20(2)16-24(27)37)34-35-30(28)32(38)36(31)19-22-10-9-13-33-18-22/h9-13,15-18,31,37H,5-8,14,19H2,1-4H3,(H,34,35)
• InChIKey: MYXCMFVIDGGNLI-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	6.51
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 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786349) is 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC.

What is the InChIKey of 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is MYXCMFVIDGGNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-5-6-7-8-14-40-25-12-11-23(17-26(25)39-4)31-28-29(27-21(3)15-20(2)16-24(27)37)34-35-30(28)32(38)36(31)19-22-10-9-13-33-18-22/h9-13,15-18,31,37H,5-8,14,19H2,1-4H3,(H,34,35).

What are the key properties of 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 540.66 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).