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

C29H29N3O2 — CID 43855866

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

4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855866) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43855866
• Molecular Formula: C29H29N3O2
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.23
• IUPAC Name: 4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1cccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccccc2)c1
• InChI: InChI=1S/C29H29N3O2/c1-2-3-19-34-24-16-10-15-23(20-24)28-25-26(22-13-8-5-9-14-22)30-31-27(25)29(33)32(28)18-17-21-11-6-4-7-12-21/h4-16,20,28H,2-3,17-19H2,1H3,(H,30,31)
• InChIKey: SHNNNMRNVKFNOS-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	6.04
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-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855866) is 4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1cccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccccc2)c1.

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

The InChIKey is SHNNNMRNVKFNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-2-3-19-34-24-16-10-15-23(20-24)28-25-26(22-13-8-5-9-14-22)30-31-27(25)29(33)32(28)18-17-21-11-6-4-7-12-21/h4-16,20,28H,2-3,17-19H2,1H3,(H,30,31).

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

4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 451.57 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).