[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C22H19N5O5S — CID 2362092

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 2362092) has the molecular formula C22H19N5O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
• PubChem CID: 2362092
• Molecular Formula: C22H19N5O5S
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.11
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
• SMILES: Cn1c(N)c(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c(=O)n(C)c1=O
• InChI: InChI=1S/C22H19N5O5S/c1-25-19(23)17(20(29)26(2)22(25)31)15(28)12-32-21(30)14-11-27(13-7-4-3-5-8-13)24-18(14)16-9-6-10-33-16/h3-11H,12,23H2,1-2H3
• InChIKey: OPLTUCNLZLCYAD-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 2362092) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is Cn1c(N)c(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c(=O)n(C)c1=O.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?

The InChIKey is OPLTUCNLZLCYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5S/c1-25-19(23)17(20(29)26(2)22(25)31)15(28)12-32-21(30)14-11-27(13-7-4-3-5-8-13)24-18(14)16-9-6-10-33-16/h3-11H,12,23H2,1-2H3.

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 465.49 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2362092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).