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

C47H60F2N14O6S2 — CID 159508451

About 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-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;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (PubChem CID 159508451) has the molecular formula C47H60F2N14O6S2 and a molecular weight of 1019.22 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-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;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
• PubChem CID: 159508451
• Molecular Formula: C47H60F2N14O6S2
• Molecular Weight: 1019.22 g/mol
• Exact Mass: 1018.42
• IUPAC Name: 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
• SMILES: CC(C)c1cc(F)cc(-c2cnn(C)c2)c1N.CC(C)c1cc(F)cc(-c2cnn(C)c2)c1NC(=O)NS(=O)(=O)c1ccn(C(C)C)n1.CC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1
• InChI: InChI=1S/C20H25FN6O3S.C14H19N5O3S.C13H16FN3/c1-12(2)16-8-15(21)9-17(14-10-22-26(5)11-14)19(16)23-20(28)25-31(29,30)18-6-7-27(24-18)13(3)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;1-8(2)11-4-10(14)5-12(13(11)15)9-6-16-17(3)7-9/h6-13H,1-5H3,(H2,23,25,28);5-11H,1-4H3;4-8H,15H2,1-3H3
• InChIKey: MAHITAXRHQUODV-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 249.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.22
LogP ≤ 5	6.34
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;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-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;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (CID 159508451) is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-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;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-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;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is CC(C)c1cc(F)cc(-c2cnn(C)c2)c1N.CC(C)c1cc(F)cc(-c2cnn(C)c2)c1NC(=O)NS(=O)(=O)c1ccn(C(C)C)n1.CC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1.

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

The InChIKey is MAHITAXRHQUODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3S.C14H19N5O3S.C13H16FN3/c1-12(2)16-8-15(21)9-17(14-10-22-26(5)11-14)19(16)23-20(28)25-31(29,30)18-6-7-27(24-18)13(3)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;1-8(2)11-4-10(14)5-12(13(11)15)9-6-16-17(3)7-9/h6-13H,1-5H3,(H2,23,25,28);5-11H,1-4H3;4-8H,15H2,1-3H3.

What are the key properties of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-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;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea has a molecular weight of 1019.22 g/mol, XLogP of 6.34, 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;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;1-[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is sourced from PubChem (CID 159508451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).