dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate

C93H146ClCs2F3N28O19 — CID 167653384

About dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate

dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate (PubChem CID 167653384) has the molecular formula C93H146ClCs2F3N28O19 and a molecular weight of 2318.62 g/mol. Its IUPAC name is dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate.

Molecular Properties

• Compound Name: dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate
• PubChem CID: 167653384
• Molecular Formula: C93H146ClCs2F3N28O19
• Molecular Weight: 2318.62 g/mol
• Exact Mass: 2316.91
• IUPAC Name: dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate
• SMILES: CC(C)(O)Cn1cc(N)cn1.CC(C)(O)Cn1cc(N)cn1.CC(C)(O)Cn1cc([N+](=O)[O-])cn1.CC1(C)CO1.CO.Cc1cnc(Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1cnc(Nc2cnn(CC(C)(C)O)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)O)c2)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.O=CO[O-].O=[N+]([O-])c1cn[nH]c1.[Cs+].[Cs+].[H-].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H34N6O3.C22H28F3N7O2.C17H22ClN3O2.C7H11N3O3.2C7H13N3O.C4H8O.C3H3N3O2.CH2O3.CH4O.2Cs.4H2.H/c1-15-11-25-21(27-17-12-26-29(13-17)14-24(5,6)32)28-20(15)16-9-18-7-8-19(10-16)30(18)22(31)33-23(2,3)4;1-13-8-26-19(29-15-9-28-31(10-15)12-21(2,3)34)30-18(13)14-6-16-4-5-17(7-14)32(16)20(33)27-11-22(23,24)25;1-10-9-19-15(18)20-14(10)11-7-12-5-6-13(8-11)21(12)16(22)23-17(2,3)4;1-7(2,11)5-9-4-6(3-8-9)10(12)13;2*1-7(2,11)5-10-4-6(8)3-9-10;1-4(2)3-5-4;7-6(8)3-1-4-5-2-3;2-1-4-3;1-2;;;;;;;/h9,11-13,18-19,32H,7-8,10,14H2,1-6H3,(H,25,27,28);6,8-10,16-17,34H,4-5,7,11-12H2,1-3H3,(H,27,33)(H,26,29,30);7,9,12-13H,5-6,8H2,1-4H3;3-4,11H,5H2,1-2H3;2*3-4,11H,5,8H2,1-2H3;3H2,1-2H3;1-2H,(H,4,5);1,3H;2H,1H3;;;4*1H;/q;;;;;;;;;;2*+1;;;;;-1/p-1
• InChIKey: XCSFJAWELZBICL-UHFFFAOYSA-M
• XLogP: 6.73
• TPSA: 632.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2318.62
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate?

The IUPAC name of dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate (CID 167653384) is dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate.

What is the SMILES notation for dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate?

The canonical SMILES for dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate is CC(C)(O)Cn1cc(N)cn1.CC(C)(O)Cn1cc(N)cn1.CC(C)(O)Cn1cc([N+](=O)[O-])cn1.CC1(C)CO1.CO.Cc1cnc(Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1cnc(Nc2cnn(CC(C)(C)O)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)O)c2)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.O=CO[O-].O=[N+]([O-])c1cn[nH]c1.[Cs+].[Cs+].[H-].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate?

The InChIKey is XCSFJAWELZBICL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N6O3.C22H28F3N7O2.C17H22ClN3O2.C7H11N3O3.2C7H13N3O.C4H8O.C3H3N3O2.CH2O3.CH4O.2Cs.4H2.H/c1-15-11-25-21(27-17-12-26-29(13-17)14-24(5,6)32)28-20(15)16-9-18-7-8-19(10-16)30(18)22(31)33-23(2,3)4;1-13-8-26-19(29-15-9-28-31(10-15)12-21(2,3)34)30-18(13)14-6-16-4-5-17(7-14)32(16)20(33)27-11-22(23,24)25;1-10-9-19-15(18)20-14(10)11-7-12-5-6-13(8-11)21(12)16(22)23-17(2,3)4;1-7(2,11)5-9-4-6(3-8-9)10(12)13;2*1-7(2,11)5-10-4-6(8)3-9-10;1-4(2)3-5-4;7-6(8)3-1-4-5-2-3;2-1-4-3;1-2;;;;;;;/h9,11-13,18-19,32H,7-8,10,14H2,1-6H3,(H,25,27,28);6,8-10,16-17,34H,4-5,7,11-12H2,1-3H3,(H,27,33)(H,26,29,30);7,9,12-13H,5-6,8H2,1-4H3;3-4,11H,5H2,1-2H3;2*3-4,11H,5,8H2,1-2H3;3H2,1-2H3;1-2H,(H,4,5);1,3H;2H,1H3;;;4*1H;/q;;;;;;;;;;2*+1;;;;;-1/p-1.

What are the key properties of dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate?

dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate has a molecular weight of 2318.62 g/mol, XLogP of 6.73, 21 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;bis(1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol);tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,2-dimethyloxirane;hydride;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methanol;2-methyl-1-(4-nitropyrazol-1-yl)propan-2-ol;molecular hydrogen;4-nitro-1H-pyrazole;oxido formate is sourced from PubChem (CID 167653384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).