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

C32H35N3O4 — CID 135586652

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

3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586652) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586652
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(OCc4ccccc4)c2)N(CCCOC(C)C)C3=O)c1
• InChI: InChI=1S/C32H35N3O4/c1-20(2)38-15-9-14-35-30(24-12-8-13-25(18-24)39-19-23-10-6-5-7-11-23)27-28(33-34-29(27)32(35)37)26-17-21(3)16-22(4)31(26)36/h5-8,10-13,16-18,20,30,36H,9,14-15,19H2,1-4H3,(H,33,34)
• InChIKey: HDJRZBIZIVVNBM-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.34
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 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586652) is 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(OCc4ccccc4)c2)N(CCCOC(C)C)C3=O)c1.

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

The InChIKey is HDJRZBIZIVVNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-20(2)38-15-9-14-35-30(24-12-8-13-25(18-24)39-19-23-10-6-5-7-11-23)27-28(33-34-29(27)32(35)37)26-17-21(3)16-22(4)31(26)36/h5-8,10-13,16-18,20,30,36H,9,14-15,19H2,1-4H3,(H,33,34).

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

3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 525.65 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).