3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C31H32ClN3O3 — CID 135669972

About 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669972) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135669972
• Molecular Formula: C31H32ClN3O3
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.21
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H32ClN3O3/c1-3-4-5-6-17-38-24-14-11-22(12-15-24)30-27-28(25-18-23(32)13-16-26(25)36)33-34-29(27)31(37)35(30)19-21-9-7-20(2)8-10-21/h7-16,18,30,36H,3-6,17,19H2,1-2H3,(H,33,34)
• InChIKey: DXOOZSBXNLJKIJ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	7.45
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 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669972) is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1.

What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is DXOOZSBXNLJKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O3/c1-3-4-5-6-17-38-24-14-11-22(12-15-24)30-27-28(25-18-23(32)13-16-26(25)36)33-34-29(27)31(37)35(30)19-21-9-7-20(2)8-10-21/h7-16,18,30,36H,3-6,17,19H2,1-2H3,(H,33,34).

What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 530.07 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).