(4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H35N3O5 — CID 136767349

About (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136767349) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 136767349
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1OCC
• InChI: InChI=1S/C28H35N3O5/c1-4-6-9-17-36-22-14-13-19(18-23(22)35-5-2)27-24-25(20-11-7-8-12-21(20)32)29-30-26(24)28(33)31(27)15-10-16-34-3/h7-8,11-14,18,27,32H,4-6,9-10,15-17H2,1-3H3,(H,29,30)/t27-/m0/s1
• InChIKey: NYIFWYCHYFZSFL-MHZLTWQESA-N
• XLogP: 5.33
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136767349) is (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1OCC.

What is the InChIKey of (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is NYIFWYCHYFZSFL-MHZLTWQESA-N. The full InChI is InChI=1S/C28H35N3O5/c1-4-6-9-17-36-22-14-13-19(18-23(22)35-5-2)27-24-25(20-11-7-8-12-21(20)32)29-30-26(24)28(33)31(27)15-10-16-34-3/h7-8,11-14,18,27,32H,4-6,9-10,15-17H2,1-3H3,(H,29,30)/t27-/m0/s1.

What are the key properties of (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

(4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 493.60 g/mol, XLogP of 5.33, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136767349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).