5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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

C48H62N10O6S2 — CID 161229298

About 5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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 161229298) has the molecular formula C48H62N10O6S2 and a molecular weight of 939.22 g/mol. Its IUPAC name is 5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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: 161229298
• Molecular Formula: C48H62N10O6S2
• Molecular Weight: 939.22 g/mol
• Exact Mass: 938.43
• IUPAC Name: 5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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(c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1)N1CCC1.CC(c1cc(S(N)(=O)=O)nn1C1CC1)N1CCC1.N#COc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C24H31N5O3S.C13H13NO.C11H18N4O2S/c1-15(28-11-4-12-28)21-14-22(26-29(21)18-9-10-18)33(31,32)27-24(30)25-23-19-7-2-5-16(19)13-17-6-3-8-20(17)23;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-8(14-5-2-6-14)10-7-11(18(12,16)17)13-15(10)9-3-4-9/h13-15,18H,2-12H2,1H3,(H2,25,27,30);7H,1-6H2;7-9H,2-6H2,1H3,(H2,12,16,17)
• InChIKey: UYNQHUCOXNVNBB-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 210.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.22
LogP ≤ 5	6.63
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-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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 161229298) is 5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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(c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1)N1CCC1.CC(c1cc(S(N)(=O)=O)nn1C1CC1)N1CCC1.N#COc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of 5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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 UYNQHUCOXNVNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S.C13H13NO.C11H18N4O2S/c1-15(28-11-4-12-28)21-14-22(26-29(21)18-9-10-18)33(31,32)27-24(30)25-23-19-7-2-5-16(19)13-17-6-3-8-20(17)23;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-8(14-5-2-6-14)10-7-11(18(12,16)17)13-15(10)9-3-4-9/h13-15,18H,2-12H2,1H3,(H2,25,27,30);7H,1-6H2;7-9H,2-6H2,1H3,(H2,12,16,17).

What are the key properties of 5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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 939.22 g/mol, XLogP of 6.63, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-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 161229298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).