(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H29N3O4 — CID 135888851

About (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135888851) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135888851
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1
• InChI: InChI=1S/C25H29N3O4/c1-15(2)32-13-5-12-28-24(17-7-9-18(31-4)10-8-17)21-22(26-27-23(21)25(28)30)19-14-16(3)6-11-20(19)29/h6-11,14-15,24,29H,5,12-13H2,1-4H3,(H,26,27)/t24-/m0/s1
• InChIKey: CCJLHXDVVCPKTN-DEOSSOPVSA-N
• XLogP: 4.46
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135888851) is (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1.

What is the InChIKey of (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is CCJLHXDVVCPKTN-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-15(2)32-13-5-12-28-24(17-7-9-18(31-4)10-8-17)21-22(26-27-23(21)25(28)30)19-14-16(3)6-11-20(19)29/h6-11,14-15,24,29H,5,12-13H2,1-4H3,(H,26,27)/t24-/m0/s1.

What are the key properties of (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 435.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135888851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).