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

C29H27Cl2N3O3 — CID 135670003

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

3-(5-chloro-2-hydroxyphenyl)-5-[(2-chlorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670003) has the molecular formula C29H27Cl2N3O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-5-[(2-chlorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-5-[(2-chlorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135670003
• Molecular Formula: C29H27Cl2N3O3
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.14
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-5-[(2-chlorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccccc2Cl)cc1
• InChI: InChI=1S/C29H27Cl2N3O3/c1-2-3-6-15-37-21-12-9-18(10-13-21)28-25-26(22-16-20(30)11-14-24(22)35)32-33-27(25)29(36)34(28)17-19-7-4-5-8-23(19)31/h4-5,7-14,16,28,35H,2-3,6,15,17H2,1H3,(H,32,33)
• InChIKey: YNVJRZBJMCSERJ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	7.40
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)-5-[(2-chlorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[(2-chlorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135670003) is 3-(5-chloro-2-hydroxyphenyl)-5-[(2-chlorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-5-[(2-chlorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccccc2Cl)cc1.

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

The InChIKey is YNVJRZBJMCSERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O3/c1-2-3-6-15-37-21-12-9-18(10-13-21)28-25-26(22-16-20(30)11-14-24(22)35)32-33-27(25)29(36)34(28)17-19-7-4-5-8-23(19)31/h4-5,7-14,16,28,35H,2-3,6,15,17H2,1H3,(H,32,33).

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

3-(5-chloro-2-hydroxyphenyl)-5-[(2-chlorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 536.46 g/mol, XLogP of 7.40, 9 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)-5-[(2-chlorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).