[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate

C23H25N3O5S — CID 46661852

About [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 46661852) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
• PubChem CID: 46661852
• Molecular Formula: C23H25N3O5S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.15
• IUPAC Name: [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
• SMILES: Cc1c(C(=O)OCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)cnn1-c1ccccc1
• InChI: InChI=1S/C23H25N3O5S/c1-15-11-20(16(2)25(15)19-9-10-32(29,30)14-19)22(27)13-31-23(28)21-12-24-26(17(21)3)18-7-5-4-6-8-18/h4-8,11-12,19H,9-10,13-14H2,1-3H3
• InChIKey: OCVZDCKCZXADRD-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 100.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate?

The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate (CID 46661852) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate.

What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate?

The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate is Cc1c(C(=O)OCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)cnn1-c1ccccc1.

What is the InChIKey of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate?

The InChIKey is OCVZDCKCZXADRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-15-11-20(16(2)25(15)19-9-10-32(29,30)14-19)22(27)13-31-23(28)21-12-24-26(17(21)3)18-7-5-4-6-8-18/h4-8,11-12,19H,9-10,13-14H2,1-3H3.

What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate?

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 46661852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).