1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea

C85H113F3N20O12S4 — CID 157331637

IUPAC1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(CN2CC(F)C2)n(C)n1.CC(c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C)N(C)C.Cn1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CN1CC(F)C1.Cn1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CN1CCCC1
InChIInChI=1S/C22H29N5O3S.C21H29F2N5O3S.C21H26FN5O3S.C21H29N5O3S/c1-26-17(14-27-10-2-3-11-27)13-20(24-26)31(29,30)25-22(28)23-21-18-8-4-6-15(18)12-16-7-5-9-19(16)21;1-12(2)17-6-14(22)7-18(13(3)4)20(17)24-21(29)26-32(30,31)19-8-16(27(5)25-19)11-28-9-15(23)10-28;1-26-16(12-27-10-15(22)11-27)9-19(24-26)31(29,30)25-21(28)23-20-17-6-2-4-13(17)8-14-5-3-7-18(14)20;1-13(25(2)3)18-12-19(23-26(18)4)30(28,29)24-21(27)22-20-16-9-5-7-14(16)11-15-8-6-10-17(15)20/h12-13H,2-11,14H2,1H3,(H2,23,25,28);6-8,12-13,15H,9-11H2,1-5H3,(H2,24,26,29);8-9,15H,2-7,10-12H2,1H3,(H2,23,25,28);11-13H,5-10H2,1-4H3,(H2,22,24,27)
InChIKeyBFIWMYSCTMTLNL-UHFFFAOYSA-N
MW1792.23 g/mol
LogP10.57
Rot. Bonds22

About 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea

1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea (PubChem CID 157331637) has the molecular formula C85H113F3N20O12S4 and a molecular weight of 1792.23 g/mol. Its IUPAC name is 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea
PubChem CID157331637
Molecular FormulaC85H113F3N20O12S4
Molecular Weight1792.23 g/mol
Exact Mass1790.77
IUPAC Name1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(CN2CC(F)C2)n(C)n1.CC(c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C)N(C)C.Cn1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CN1CC(F)C1.Cn1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CN1CCCC1
InChIInChI=1S/C22H29N5O3S.C21H29F2N5O3S.C21H26FN5O3S.C21H29N5O3S/c1-26-17(14-27-10-2-3-11-27)13-20(24-26)31(29,30)25-22(28)23-21-18-8-4-6-15(18)12-16-7-5-9-19(16)21;1-12(2)17-6-14(22)7-18(13(3)4)20(17)24-21(29)26-32(30,31)19-8-16(27(5)25-19)11-28-9-15(23)10-28;1-26-16(12-27-10-15(22)11-27)9-19(24-26)31(29,30)25-21(28)23-20-17-6-2-4-13(17)8-14-5-3-7-18(14)20;1-13(25(2)3)18-12-19(23-26(18)4)30(28,29)24-21(27)22-20-16-9-5-7-14(16)11-15-8-6-10-17(15)20/h12-13H,2-11,14H2,1H3,(H2,23,25,28);6-8,12-13,15H,9-11H2,1-5H3,(H2,24,26,29);8-9,15H,2-7,10-12H2,1H3,(H2,23,25,28);11-13H,5-10H2,1-4H3,(H2,22,24,27)
InChIKeyBFIWMYSCTMTLNL-UHFFFAOYSA-N
XLogP10.57
TPSA385.32 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001792.23
LogP ≤ 510.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea (CID 157331637) is 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(CN2CC(F)C2)n(C)n1.CC(c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C)N(C)C.Cn1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CN1CC(F)C1.Cn1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CN1CCCC1.
What is the InChIKey of 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea?
The InChIKey is BFIWMYSCTMTLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S.C21H29F2N5O3S.C21H26FN5O3S.C21H29N5O3S/c1-26-17(14-27-10-2-3-11-27)13-20(24-26)31(29,30)25-22(28)23-21-18-8-4-6-15(18)12-16-7-5-9-19(16)21;1-12(2)17-6-14(22)7-18(13(3)4)20(17)24-21(29)26-32(30,31)19-8-16(27(5)25-19)11-28-9-15(23)10-28;1-26-16(12-27-10-15(22)11-27)9-19(24-26)31(29,30)25-21(28)23-20-17-6-2-4-13(17)8-14-5-3-7-18(14)20;1-13(25(2)3)18-12-19(23-26(18)4)30(28,29)24-21(27)22-20-16-9-5-7-14(16)11-15-8-6-10-17(15)20/h12-13H,2-11,14H2,1H3,(H2,23,25,28);6-8,12-13,15H,9-11H2,1-5H3,(H2,24,26,29);8-9,15H,2-7,10-12H2,1H3,(H2,23,25,28);11-13H,5-10H2,1-4H3,(H2,22,24,27).
What are the key properties of 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea?
1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea has a molecular weight of 1792.23 g/mol, XLogP of 10.57, 22 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 157331637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).