methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate

C25H22ClN3O5S2 — CID 68655440

About methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate

methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate (PubChem CID 68655440) has the molecular formula C25H22ClN3O5S2 and a molecular weight of 544.05 g/mol. Its IUPAC name is methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate
• PubChem CID: 68655440
• Molecular Formula: C25H22ClN3O5S2
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.07
• IUPAC Name: methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate
• SMILES: COC(=O)CN(C)C(=O)c1cc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C25H22ClN3O5S2/c1-28(15-24(30)34-2)25(31)19-14-21(29(27-19)20-7-5-4-6-18(20)26)23-13-12-22(35-23)16-8-10-17(11-9-16)36(3,32)33/h4-14H,15H2,1-3H3
• InChIKey: HXPWDVUGSNQUBN-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 98.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate (CID 68655440) is methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1cc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)n(-c2ccccc2Cl)n1.

What is the InChIKey of methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate?

The InChIKey is HXPWDVUGSNQUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S2/c1-28(15-24(30)34-2)25(31)19-14-21(29(27-19)20-7-5-4-6-18(20)26)23-13-12-22(35-23)16-8-10-17(11-9-16)36(3,32)33/h4-14H,15H2,1-3H3.

What are the key properties of methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate?

methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate has a molecular weight of 544.05 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate is sourced from PubChem (CID 68655440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).