5-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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

C44H62N10O6S2 — CID 159998125

About 5-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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 159998125) has the molecular formula C44H62N10O6S2 and a molecular weight of 891.18 g/mol. Its IUPAC name is 5-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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: 159998125
• Molecular Formula: C44H62N10O6S2
• Molecular Weight: 891.18 g/mol
• Exact Mass: 890.43
• IUPAC Name: 5-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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: CCN(CC)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C.CCN(CC)Cc1cc(S(N)(=O)=O)nn1C.N#COc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C22H31N5O3S.C13H13NO.C9H18N4O2S/c1-4-27(5-2)14-17-13-20(24-26(17)3)31(29,30)25-22(28)23-21-18-10-6-8-15(18)12-16-9-7-11-19(16)21;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-4-13(5-2)7-8-6-9(11-12(8)3)16(10,14)15/h12-13H,4-11,14H2,1-3H3,(H2,23,25,28);7H,1-6H2;6H,4-5,7H2,1-3H3,(H2,10,14,15)
• InChIKey: OHUPKCPODBDMPT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 210.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.18
LogP ≤ 5	5.18
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-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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 159998125) is 5-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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 CCN(CC)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C.CCN(CC)Cc1cc(S(N)(=O)=O)nn1C.N#COc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of 5-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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 OHUPKCPODBDMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S.C13H13NO.C9H18N4O2S/c1-4-27(5-2)14-17-13-20(24-26(17)3)31(29,30)25-22(28)23-21-18-10-6-8-15(18)12-16-9-7-11-19(16)21;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-4-13(5-2)7-8-6-9(11-12(8)3)16(10,14)15/h12-13H,4-11,14H2,1-3H3,(H2,23,25,28);7H,1-6H2;6H,4-5,7H2,1-3H3,(H2,10,14,15).

What are the key properties of 5-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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 891.18 g/mol, XLogP of 5.18, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-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 159998125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).