[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C41H44N6OS — CID 123442393

About [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 123442393) has the molecular formula C41H44N6OS and a molecular weight of 668.91 g/mol. Its IUPAC name is [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
• PubChem CID: 123442393
• Molecular Formula: C41H44N6OS
• Molecular Weight: 668.91 g/mol
• Exact Mass: 668.33
• IUPAC Name: [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
• SMILES: Cc1cc(N2CCN(C3CC(C(=O)N4CCSC4)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3)CC2)n(-c2ccccc2)n1
• InChI: InChI=1S/C41H44N6OS/c1-32-28-39(47(42-32)36-20-12-5-13-21-36)44-24-22-43(23-25-44)37-29-38(40(48)45-26-27-49-31-45)46(30-37)41(33-14-6-2-7-15-33,34-16-8-3-9-17-34)35-18-10-4-11-19-35/h2-21,28,37-38H,22-27,29-31H2,1H3
• InChIKey: PXFITXUJWIEXSB-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 47.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.91
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?

The IUPAC name of [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 123442393) is [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

What is the SMILES notation for [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?

The canonical SMILES for [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is Cc1cc(N2CCN(C3CC(C(=O)N4CCSC4)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3)CC2)n(-c2ccccc2)n1.

What is the InChIKey of [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?

The InChIKey is PXFITXUJWIEXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N6OS/c1-32-28-39(47(42-32)36-20-12-5-13-21-36)44-24-22-43(23-25-44)37-29-38(40(48)45-26-27-49-31-45)46(30-37)41(33-14-6-2-7-15-33,34-16-8-3-9-17-34)35-18-10-4-11-19-35/h2-21,28,37-38H,22-27,29-31H2,1H3.

What are the key properties of [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?

[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 668.91 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 123442393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).