1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea

C81H111FN20O12S4 — CID 161018115

About 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea

1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea (PubChem CID 161018115) has the molecular formula C81H111FN20O12S4 and a molecular weight of 1704.17 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea.

Molecular Properties

• Compound Name: 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea
• PubChem CID: 161018115
• Molecular Formula: C81H111FN20O12S4
• Molecular Weight: 1704.17 g/mol
• Exact Mass: 1702.76
• IUPAC Name: 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea
• SMILES: CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccn(CCN(C)C)n1.CC(C)c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1CCN(C)C.CNCCn1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(C2CNC2)n1
• InChI: InChI=1S/C23H33N5O3S.C20H30FN5O3S.C19H23N5O3S.C19H25N5O3S/c1-15(2)20-14-21(25-28(20)12-11-27(3)4)32(30,31)26-23(29)24-22-18-9-5-7-16(18)13-17-8-6-10-19(17)22;1-13(2)16-11-15(21)12-17(14(3)4)19(16)22-20(27)24-30(28,29)18-7-8-26(23-18)10-9-25(5)6;25-19(23-28(26,27)17-7-8-24(22-17)14-10-20-11-14)21-18-15-5-1-3-12(15)9-13-4-2-6-16(13)18;1-20-9-11-24-10-8-17(22-24)28(26,27)23-19(25)21-18-15-6-2-4-13(15)12-14-5-3-7-16(14)18/h13-15H,5-12H2,1-4H3,(H2,24,26,29);7-8,11-14H,9-10H2,1-6H3,(H2,22,24,27);7-9,14,20H,1-6,10-11H2,(H2,21,23,25);8,10,12,20H,2-7,9,11H2,1H3,(H2,21,23,25)
• InChIKey: TXZMDFMFFAFTHK-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 402.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1704.17
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea?

The IUPAC name of 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea (CID 161018115) is 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea.

What is the SMILES notation for 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea?

The canonical SMILES for 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccn(CCN(C)C)n1.CC(C)c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1CCN(C)C.CNCCn1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(C2CNC2)n1.

What is the InChIKey of 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea?

The InChIKey is TXZMDFMFFAFTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S.C20H30FN5O3S.C19H23N5O3S.C19H25N5O3S/c1-15(2)20-14-21(25-28(20)12-11-27(3)4)32(30,31)26-23(29)24-22-18-9-5-7-16(18)13-17-8-6-10-19(17)22;1-13(2)16-11-15(21)12-17(14(3)4)19(16)22-20(27)24-30(28,29)18-7-8-26(23-18)10-9-25(5)6;25-19(23-28(26,27)17-7-8-24(22-17)14-10-20-11-14)21-18-15-5-1-3-12(15)9-13-4-2-6-16(13)18;1-20-9-11-24-10-8-17(22-24)28(26,27)23-19(25)21-18-15-6-2-4-13(15)12-14-5-3-7-16(14)18/h13-15H,5-12H2,1-4H3,(H2,24,26,29);7-8,11-14H,9-10H2,1-6H3,(H2,22,24,27);7-9,14,20H,1-6,10-11H2,(H2,21,23,25);8,10,12,20H,2-7,9,11H2,1H3,(H2,21,23,25).

What are the key properties of 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea?

1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea has a molecular weight of 1704.17 g/mol, XLogP of 9.50, 25 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(azetidin-3-yl)pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-(methylamino)ethyl]pyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 161018115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).