4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H29N3O5 — CID 135586272

About 4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586272) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586272
• Molecular Formula: C29H29N3O5
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.21
• IUPAC Name: 4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC
• InChI: InChI=1S/C29H29N3O5/c1-5-11-37-22-10-9-19(15-23(22)35-6-2)27-24-25(21-14-17(3)13-18(4)28(21)33)30-31-26(24)29(34)32(27)16-20-8-7-12-36-20/h5,7-10,12-15,27,33H,1,6,11,16H2,2-4H3,(H,30,31)
• InChIKey: WTGGKFMZVRDQLL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 100.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586272) is 4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC.

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

The InChIKey is WTGGKFMZVRDQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-5-11-37-22-10-9-19(15-23(22)35-6-2)27-24-25(21-14-17(3)13-18(4)28(21)33)30-31-26(24)29(34)32(27)16-20-8-7-12-36-20/h5,7-10,12-15,27,33H,1,6,11,16H2,2-4H3,(H,30,31).

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

4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 499.57 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).