4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C30H31N3O2 — CID 43855974

About 4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855974) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43855974
• Molecular Formula: C30H31N3O2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.24
• IUPAC Name: 4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C30H31N3O2/c1-2-3-10-21-35-25-17-15-24(16-18-25)29-26-27(23-13-8-5-9-14-23)31-32-28(26)30(34)33(29)20-19-22-11-6-4-7-12-22/h4-9,11-18,29H,2-3,10,19-21H2,1H3,(H,31,32)
• InChIKey: DATVZPKPYSPNCF-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855974) is 4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccccc2)cc1.

What is the InChIKey of 4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is DATVZPKPYSPNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-2-3-10-21-35-25-17-15-24(16-18-25)29-26-27(23-13-8-5-9-14-23)31-32-28(26)30(34)33(29)20-19-22-11-6-4-7-12-22/h4-9,11-18,29H,2-3,10,19-21H2,1H3,(H,31,32).

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

4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 465.60 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-pentoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).