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

C49H58F2N12O6S2 — CID 158937309

About 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-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-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (PubChem CID 158937309) has the molecular formula C49H58F2N12O6S2 and a molecular weight of 1013.21 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-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-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
• PubChem CID: 158937309
• Molecular Formula: C49H58F2N12O6S2
• Molecular Weight: 1013.21 g/mol
• Exact Mass: 1012.40
• IUPAC Name: 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
• SMILES: CC(C)c1cc(F)cc(-c2ccncc2)c1N.CC(C)c1cc(F)cc(-c2ccncc2)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/C21H24FN5O3S.C14H15FN2.C14H19N5O3S/c1-13(2)17-11-16(22)12-18(15-5-8-23-9-6-15)20(17)24-21(28)26-31(29,30)19-7-10-27(25-19)14(3)4;1-9(2)12-7-11(15)8-13(14(12)16)10-3-5-17-6-4-10;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/h5-14H,1-4H3,(H2,24,26,28);3-9H,16H2,1-2H3;5-11H,1-4H3
• InChIKey: JJUSILYXXHFWKO-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 239.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.21
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-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-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (CID 158937309) is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-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-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-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-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is CC(C)c1cc(F)cc(-c2ccncc2)c1N.CC(C)c1cc(F)cc(-c2ccncc2)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-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?

The InChIKey is JJUSILYXXHFWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S.C14H15FN2.C14H19N5O3S/c1-13(2)17-11-16(22)12-18(15-5-8-23-9-6-15)20(17)24-21(28)26-31(29,30)19-7-10-27(25-19)14(3)4;1-9(2)12-7-11(15)8-13(14(12)16)10-3-5-17-6-4-10;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/h5-14H,1-4H3,(H2,24,26,28);3-9H,16H2,1-2H3;5-11H,1-4H3.

What are the key properties of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-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-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea has a molecular weight of 1013.21 g/mol, XLogP of 7.66, 12 rotatable bonds, 3 hydrogen bond donors, and 14 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-propan-2-yl-6-pyridin-4-ylaniline;1-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is sourced from PubChem (CID 158937309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).