(4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H29N3O5 — CID 136783958

About (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136783958) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 136783958
• Molecular Formula: C26H29N3O5
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1OC
• InChI: InChI=1S/C26H29N3O5/c1-4-14-34-20-12-11-17(16-21(20)32-3)25-22-23(18-9-6-7-10-19(18)30)27-28-24(22)26(31)29(25)13-8-15-33-5-2/h4,6-7,9-12,16,25,30H,1,5,8,13-15H2,2-3H3,(H,27,28)/t25-/m1/s1
• InChIKey: WKNMJEZUUFXUSO-RUZDIDTESA-N
• XLogP: 4.33
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	4.33
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 (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136783958) is (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1OC.

What is the InChIKey of (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is WKNMJEZUUFXUSO-RUZDIDTESA-N. The full InChI is InChI=1S/C26H29N3O5/c1-4-14-34-20-12-11-17(16-21(20)32-3)25-22-23(18-9-6-7-10-19(18)30)27-28-24(22)26(31)29(25)13-8-15-33-5-2/h4,6-7,9-12,16,25,30H,1,5,8,13-15H2,2-3H3,(H,27,28)/t25-/m1/s1.

What are the key properties of (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

(4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 463.53 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136783958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).