5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C31H32ClN3O3 — CID 135586412

About 5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586412) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586412
• Molecular Formula: C31H32ClN3O3
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.21
• IUPAC Name: 5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2Cl)c1
• InChI: InChI=1S/C31H32ClN3O3/c1-4-5-8-14-38-23-12-9-11-21(17-23)29-26-27(24-16-19(2)15-20(3)30(24)36)33-34-28(26)31(37)35(29)18-22-10-6-7-13-25(22)32/h6-7,9-13,15-17,29,36H,4-5,8,14,18H2,1-3H3,(H,33,34)
• InChIKey: UNUYVIBYPNBLJU-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586412) is 5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2Cl)c1.

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

The InChIKey is UNUYVIBYPNBLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O3/c1-4-5-8-14-38-23-12-9-11-21(17-23)29-26-27(24-16-19(2)15-20(3)30(24)36)33-34-28(26)31(37)35(29)18-22-10-6-7-13-25(22)32/h6-7,9-13,15-17,29,36H,4-5,8,14,18H2,1-3H3,(H,33,34).

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

5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 530.07 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).