4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

C49H64F2N14O6S2 — CID 159196645

About 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (PubChem CID 159196645) has the molecular formula C49H64F2N14O6S2 and a molecular weight of 1047.27 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
• PubChem CID: 159196645
• Molecular Formula: C49H64F2N14O6S2
• Molecular Weight: 1047.27 g/mol
• Exact Mass: 1046.45
• IUPAC Name: 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
• SMILES: CC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1.Cc1cc(-c2cc(F)cc(C(C)C)c2N)n(C)n1.Cc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)n(C)n1
• InChI: InChI=1S/C21H27FN6O3S.C14H18FN3.C14H19N5O3S/c1-12(2)16-10-15(22)11-17(18-9-14(5)24-27(18)6)20(16)23-21(29)26-32(30,31)19-7-8-28(25-19)13(3)4;1-8(2)11-6-10(15)7-12(14(11)16)13-5-9(3)17-18(13)4;1-11(2)19-10-7-13(15-19)23(21,22)16-14(20)18-8-5-12(6-9-18)17(3)4/h7-13H,1-6H3,(H2,23,26,29);5-8H,16H2,1-4H3;5-11H,1-4H3
• InChIKey: KOTAEJUBVYLUST-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 249.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.27
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?

The IUPAC name of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (CID 159196645) is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.

What is the SMILES notation for 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?

The canonical SMILES for 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is CC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1.Cc1cc(-c2cc(F)cc(C(C)C)c2N)n(C)n1.Cc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)n(C)n1.

What is the InChIKey of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?

The InChIKey is KOTAEJUBVYLUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3S.C14H18FN3.C14H19N5O3S/c1-12(2)16-10-15(22)11-17(18-9-14(5)24-27(18)6)20(16)23-21(29)26-32(30,31)19-7-8-28(25-19)13(3)4;1-8(2)11-6-10(15)7-12(14(11)16)13-5-9(3)17-18(13)4;1-11(2)19-10-7-13(15-19)23(21,22)16-14(20)18-8-5-12(6-9-18)17(3)4/h7-13H,1-6H3,(H2,23,26,29);5-8H,16H2,1-4H3;5-11H,1-4H3.

What are the key properties of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?

4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea has a molecular weight of 1047.27 g/mol, XLogP of 6.96, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline;1-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is sourced from PubChem (CID 159196645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).