2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide

C25H21F3N6O4S — CID 90197192

About 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide

2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide (PubChem CID 90197192) has the molecular formula C25H21F3N6O4S and a molecular weight of 558.54 g/mol. Its IUPAC name is 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide
• PubChem CID: 90197192
• Molecular Formula: C25H21F3N6O4S
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.13
• IUPAC Name: 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide
• SMILES: Cc1c(-c2ccnn2-c2ccc(C#N)cc2)c(=O)n(C(C)CS(N)(=O)=O)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H21F3N6O4S/c1-15(14-39(30,37)38)32-23(35)22(21-10-11-31-34(21)19-8-6-17(13-29)7-9-19)16(2)33(24(32)36)20-5-3-4-18(12-20)25(26,27)28/h3-12,15H,14H2,1-2H3,(H2,30,37,38)
• InChIKey: BVGKNQBMUWXYOL-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 145.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide?

The IUPAC name of 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide (CID 90197192) is 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide.

What is the SMILES notation for 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide?

The canonical SMILES for 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)c(=O)n(C(C)CS(N)(=O)=O)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide?

The InChIKey is BVGKNQBMUWXYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O4S/c1-15(14-39(30,37)38)32-23(35)22(21-10-11-31-34(21)19-8-6-17(13-29)7-9-19)16(2)33(24(32)36)20-5-3-4-18(12-20)25(26,27)28/h3-12,15H,14H2,1-2H3,(H2,30,37,38).

What are the key properties of 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide?

2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide has a molecular weight of 558.54 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 90197192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).