4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine

C44H56N10O7S2 — CID 165111153

About 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine

4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine (PubChem CID 165111153) has the molecular formula C44H56N10O7S2 and a molecular weight of 901.13 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine
• PubChem CID: 165111153
• Molecular Formula: C44H56N10O7S2
• Molecular Weight: 901.13 g/mol
• Exact Mass: 900.38
• IUPAC Name: 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine
• SMILES: CC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1.CC(C)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.Nc1c2c(cc3c1OCC3)CCC2
• InChI: InChI=1S/C19H24N4O3S.C14H19N5O3S.C11H13NO/c1-12(2)23-10-9-17(21-23)27(25,26)22-19(24)20-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18;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;12-10-9-3-1-2-7(9)6-8-4-5-13-11(8)10/h9-12H,3-8H2,1-2H3,(H2,20,22,24);5-11H,1-4H3;6H,1-5,12H2
• InChIKey: ZYUZXYFXIDLFQV-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 222.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.13
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine?

The IUPAC name of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine (CID 165111153) is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine.

What is the SMILES notation for 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine?

The canonical SMILES for 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine is CC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1.CC(C)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.Nc1c2c(cc3c1OCC3)CCC2.

What is the InChIKey of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine?

The InChIKey is ZYUZXYFXIDLFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.C14H19N5O3S.C11H13NO/c1-12(2)23-10-9-17(21-23)27(25,26)22-19(24)20-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18;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;12-10-9-3-1-2-7(9)6-8-4-5-13-11(8)10/h9-12H,3-8H2,1-2H3,(H2,20,22,24);5-11H,1-4H3;6H,1-5,12H2.

What are the key properties of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine?

4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine has a molecular weight of 901.13 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 13 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;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine is sourced from PubChem (CID 165111153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).