[1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone

C26H23Cl2N3O3S2 — CID 68655306

About [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone

[1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 68655306) has the molecular formula C26H23Cl2N3O3S2 and a molecular weight of 560.53 g/mol. Its IUPAC name is [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 68655306
• Molecular Formula: C26H23Cl2N3O3S2
• Molecular Weight: 560.53 g/mol
• Exact Mass: 559.06
• IUPAC Name: [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
• SMILES: Cc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1cc(C(=O)N2CCCC2)nn1-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H23Cl2N3O3S2/c1-16-13-23(17-7-5-8-18(14-17)36(2,33)34)35-25(16)22-15-21(26(32)30-11-3-4-12-30)29-31(22)24-19(27)9-6-10-20(24)28/h5-10,13-15H,3-4,11-12H2,1-2H3
• InChIKey: TWCDYAFPPXJQAX-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 72.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone (CID 68655306) is [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone is Cc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1cc(C(=O)N2CCCC2)nn1-c1c(Cl)cccc1Cl.

What is the InChIKey of [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is TWCDYAFPPXJQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S2/c1-16-13-23(17-7-5-8-18(14-17)36(2,33)34)35-25(16)22-15-21(26(32)30-11-3-4-12-30)29-31(22)24-19(27)9-6-10-20(24)28/h5-10,13-15H,3-4,11-12H2,1-2H3.

What are the key properties of [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?

[1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 560.53 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,6-dichlorophenyl)-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 68655306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).