5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate

C46H66N10O6S2 — CID 158130576

About 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate

5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate (PubChem CID 158130576) has the molecular formula C46H66N10O6S2 and a molecular weight of 919.23 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate.

Molecular Properties

• Compound Name: 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
• PubChem CID: 158130576
• Molecular Formula: C46H66N10O6S2
• Molecular Weight: 919.23 g/mol
• Exact Mass: 918.46
• IUPAC Name: 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
• SMILES: CC(C)n1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CCN(C)C.CC(C)n1nc(S(N)(=O)=O)cc1CCN(C)C.N#COc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C23H33N5O3S.C13H13NO.C10H20N4O2S/c1-15(2)28-18(11-12-27(3)4)14-21(25-28)32(30,31)26-23(29)24-22-19-9-5-7-16(19)13-17-8-6-10-20(17)22;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-8(2)14-9(5-6-13(3)4)7-10(12-14)17(11,15)16/h13-15H,5-12H2,1-4H3,(H2,24,26,29);7H,1-6H2;7-8H,5-6H2,1-4H3,(H2,11,15,16)
• InChIKey: FSSMDAVIFGNFRQ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 210.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.23
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

The IUPAC name of 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate (CID 158130576) is 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate.

What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

The canonical SMILES for 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate is CC(C)n1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CCN(C)C.CC(C)n1nc(S(N)(=O)=O)cc1CCN(C)C.N#COc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

The InChIKey is FSSMDAVIFGNFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S.C13H13NO.C10H20N4O2S/c1-15(2)28-18(11-12-27(3)4)14-21(25-28)32(30,31)26-23(29)24-22-19-9-5-7-16(19)13-17-8-6-10-20(17)22;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-8(2)14-9(5-6-13(3)4)7-10(12-14)17(11,15)16/h13-15H,5-12H2,1-4H3,(H2,24,26,29);7H,1-6H2;7-8H,5-6H2,1-4H3,(H2,11,15,16).

What are the key properties of 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate has a molecular weight of 919.23 g/mol, XLogP of 5.80, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate is sourced from PubChem (CID 158130576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).