3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H33N3O4 — CID 135785646

About 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785646) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135785646
• Molecular Formula: C28H33N3O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.25
• IUPAC Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OCCCCC)c(OC)c1
• InChI: InChI=1S/C28H33N3O4/c1-6-8-9-13-35-21-11-10-19(16-22(21)34-5)27-24-25(23-18(4)14-17(3)15-20(23)32)29-30-26(24)28(33)31(27)12-7-2/h7,10-11,14-16,27,32H,2,6,8-9,12-13H2,1,3-5H3,(H,29,30)
• InChIKey: RNXRJRXZDPZLEM-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135785646) is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OCCCCC)c(OC)c1.

What is the InChIKey of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is RNXRJRXZDPZLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-6-8-9-13-35-21-11-10-19(16-22(21)34-5)27-24-25(23-18(4)14-17(3)15-20(23)32)29-30-26(24)28(33)31(27)12-7-2/h7,10-11,14-16,27,32H,2,6,8-9,12-13H2,1,3-5H3,(H,29,30).

What are the key properties of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 475.59 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).