5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

C70H49ClF9N15O13S3 — CID 158959826

About 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (PubChem CID 158959826) has the molecular formula C70H49ClF9N15O13S3 and a molecular weight of 1610.89 g/mol. Its IUPAC name is 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
• PubChem CID: 158959826
• Molecular Formula: C70H49ClF9N15O13S3
• Molecular Weight: 1610.89 g/mol
• Exact Mass: 1609.23
• IUPAC Name: 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
• SMILES: [C-]#[N+]c1ccc(-n2ncc(S(=O)(=O)Cl)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1.[C-]#[N+]c1ccc(-n2ncc(S(=O)(=O)O)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1.[C-]#[N+]c1ccc(-n2ncc(S(C)(=O)=O)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1
• InChI: InChI=1S/C24H18F3N5O4S.C23H15ClF3N5O4S.C23H16F3N5O5S/c1-14-20(21-19(37(4,35)36)13-29-32(21)17-10-8-16(28-2)9-11-17)22(33)30(3)23(34)31(14)18-7-5-6-15(12-18)24(25,26)27;1-13-19(20-18(37(24,35)36)12-29-32(20)16-9-7-15(28-2)8-10-16)21(33)30(3)22(34)31(13)17-6-4-5-14(11-17)23(25,26)27;1-13-19(20-18(37(34,35)36)12-28-31(20)16-9-7-15(27-2)8-10-16)21(32)29(3)22(33)30(13)17-6-4-5-14(11-17)23(24,25)26/h5-13H,1,3-4H3;4-12H,1,3H3;4-12H,1,3H3,(H,34,35,36)
• InChIKey: JMMAFFNOADCUDB-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 321.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1610.89
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?

The IUPAC name of 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (CID 158959826) is 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is [C-]#[N+]c1ccc(-n2ncc(S(=O)(=O)Cl)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1.[C-]#[N+]c1ccc(-n2ncc(S(=O)(=O)O)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1.[C-]#[N+]c1ccc(-n2ncc(S(C)(=O)=O)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1.

What is the InChIKey of 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?

The InChIKey is JMMAFFNOADCUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O4S.C23H15ClF3N5O4S.C23H16F3N5O5S/c1-14-20(21-19(37(4,35)36)13-29-32(21)17-10-8-16(28-2)9-11-17)22(33)30(3)23(34)31(14)18-7-5-6-15(12-18)24(25,26)27;1-13-19(20-18(37(24,35)36)12-29-32(20)16-9-7-15(28-2)8-10-16)21(33)30(3)22(34)31(13)17-6-4-5-14(11-17)23(25,26)27;1-13-19(20-18(37(34,35)36)12-28-31(20)16-9-7-15(27-2)8-10-16)21(32)29(3)22(33)30(13)17-6-4-5-14(11-17)23(24,25)26/h5-13H,1,3-4H3;4-12H,1,3H3;4-12H,1,3H3,(H,34,35,36).

What are the key properties of 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?

5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione has a molecular weight of 1610.89 g/mol, XLogP of 11.38, 12 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 158959826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).