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

C27H31ClN4O3 — CID 43858030

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

4-(4-butoxyphenyl)-3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858030) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxyphenyl)-3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43858030
• Molecular Formula: C27H31ClN4O3
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.21
• IUPAC Name: 4-(4-butoxyphenyl)-3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CCN2CCOCC2)cc1
• InChI: InChI=1S/C27H31ClN4O3/c1-2-3-16-35-22-10-6-20(7-11-22)26-23-24(19-4-8-21(28)9-5-19)29-30-25(23)27(33)32(26)13-12-31-14-17-34-18-15-31/h4-11,26H,2-3,12-18H2,1H3,(H,29,30)
• InChIKey: GBUUVJSNGIZRQX-UHFFFAOYSA-N
• XLogP: 4.79
• 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	495.02
LogP ≤ 5	4.79
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-(4-butoxyphenyl)-3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxyphenyl)-3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858030) is 4-(4-butoxyphenyl)-3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-butoxyphenyl)-3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CCN2CCOCC2)cc1.

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

The InChIKey is GBUUVJSNGIZRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-2-3-16-35-22-10-6-20(7-11-22)26-23-24(19-4-8-21(28)9-5-19)29-30-25(23)27(33)32(26)13-12-31-14-17-34-18-15-31/h4-11,26H,2-3,12-18H2,1H3,(H,29,30).

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

4-(4-butoxyphenyl)-3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 495.02 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxyphenyl)-3-(4-chlorophenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).