3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H22ClN3O2S — CID 43857445

About 3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857445) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43857445
• Molecular Formula: C22H22ClN3O2S
• Molecular Weight: 427.96 g/mol
• Exact Mass: 427.11
• IUPAC Name: 3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COCCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2C1c1ccc(SC)cc1
• InChI: InChI=1S/C22H22ClN3O2S/c1-28-13-3-12-26-21(15-6-10-17(29-2)11-7-15)18-19(24-25-20(18)22(26)27)14-4-8-16(23)9-5-14/h4-11,21H,3,12-13H2,1-2H3,(H,24,25)
• InChIKey: MXSXJNNIHAKIII-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.96
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857445) is 3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2C1c1ccc(SC)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is MXSXJNNIHAKIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-28-13-3-12-26-21(15-6-10-17(29-2)11-7-15)18-19(24-25-20(18)22(26)27)14-4-8-16(23)9-5-14/h4-11,21H,3,12-13H2,1-2H3,(H,24,25).

What are the key properties of 3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 427.96 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).