4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H34N4O3 — CID 43856944

About 4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856944) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43856944
• Molecular Formula: C28H34N4O3
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.26
• IUPAC Name: 4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1cccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2CCN2CCOCC2)c1
• InChI: InChI=1S/C28H34N4O3/c1-3-4-16-35-23-7-5-6-22(19-23)27-24-25(21-10-8-20(2)9-11-21)29-30-26(24)28(33)32(27)13-12-31-14-17-34-18-15-31/h5-11,19,27H,3-4,12-18H2,1-2H3,(H,29,30)
• InChIKey: IDLLUVWQYBGCAW-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856944) is 4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1cccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2CCN2CCOCC2)c1.

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

The InChIKey is IDLLUVWQYBGCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-3-4-16-35-23-7-5-6-22(19-23)27-24-25(21-10-8-20(2)9-11-21)29-30-26(24)28(33)32(27)13-12-31-14-17-34-18-15-31/h5-11,19,27H,3-4,12-18H2,1-2H3,(H,29,30).

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

4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 474.61 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).