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

C29H35N3O5 — CID 135786332

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

3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786332) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135786332
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC
• InChI: InChI=1S/C29H35N3O5/c1-7-12-37-22-10-9-20(16-23(22)35-6)28-25-26(24-19(5)14-18(4)15-21(24)33)30-31-27(25)29(34)32(28)11-8-13-36-17(2)3/h7,9-10,14-17,28,33H,1,8,11-13H2,2-6H3,(H,30,31)
• InChIKey: RGMNFQIAENLMED-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786332) is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-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-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC.

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

The InChIKey is RGMNFQIAENLMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-7-12-37-22-10-9-20(16-23(22)35-6)28-25-26(24-19(5)14-18(4)15-21(24)33)30-31-27(25)29(34)32(28)11-8-13-36-17(2)3/h7,9-10,14-17,28,33H,1,8,11-13H2,2-6H3,(H,30,31).

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

3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 505.62 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).