potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane

C114H165Cl5F5I3KN15O14Si4 — CID 158924045

IUPACpotassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane
SMILESC.C.C.CC(C)(C)OC(=O)N1CC(CCO[Si](C)(C)C(C)(C)C)n2nc(-c3ccc(F)c(Cl)c3)cc2C1=O.CC(C)(C)OC(=O)N1Cc2c(I)c(-c3ccc(F)c(Cl)c3)nn2C(CCO[Si](C)(C)C(C)(C)C)C1.CC(C)(C)OC(=O)N1Cc2c(I)c(-c3ccc(F)c(Cl)c3)nn2C(CCO[Si](C)(C)C(C)(C)C)C1.CC(C)(C)[Si](C)(C)OCCC1CNC(=O)c2cc(-c3ccc(F)c(Cl)c3)nn21.CI.O=C1NCC(CCO)n2nc(-c3ccc(F)c(Cl)c3)cc21.[CH3-].[K+]
InChIInChI=1S/2C25H36ClFIN3O3Si.C25H35ClFN3O4Si.C20H27ClFN3O2Si.C14H13ClFN3O2.CH3I.3CH4.CH3.K/c2*1-24(2,3)34-23(32)30-14-17(11-12-33-35(7,8)25(4,5)6)31-20(15-30)21(28)22(29-31)16-9-10-19(27)18(26)13-16;1-24(2,3)34-23(32)29-15-17(11-12-33-35(7,8)25(4,5)6)30-21(22(29)31)14-20(28-30)16-9-10-19(27)18(26)13-16;1-20(2,3)28(4,5)27-9-8-14-12-23-19(26)18-11-17(24-25(14)18)13-6-7-16(22)15(21)10-13;15-10-5-8(1-2-11(10)16)12-6-13-14(21)17-7-9(3-4-20)19(13)18-12;1-2;;;;;/h2*9-10,13,17H,11-12,14-15H2,1-8H3;9-10,13-14,17H,11-12,15H2,1-8H3;6-7,10-11,14H,8-9,12H2,1-5H3,(H,23,26);1-2,5-6,9,20H,3-4,7H2,(H,17,21);1H3;3*1H4;1H3;/q;;;;;;;;;-1;+1
InChIKeyMEPZBMOUMQDLCJ-UHFFFAOYSA-N
MW2774.07 g/mol
LogP29.45
Rot. Bonds23

About potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane

potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane (PubChem CID 158924045) has the molecular formula C114H165Cl5F5I3KN15O14Si4 and a molecular weight of 2774.07 g/mol. Its IUPAC name is potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane.

Molecular Properties

Compound Namepotassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane
PubChem CID158924045
Molecular FormulaC114H165Cl5F5I3KN15O14Si4
Molecular Weight2774.07 g/mol
Exact Mass2769.69
IUPAC Namepotassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane
SMILESC.C.C.CC(C)(C)OC(=O)N1CC(CCO[Si](C)(C)C(C)(C)C)n2nc(-c3ccc(F)c(Cl)c3)cc2C1=O.CC(C)(C)OC(=O)N1Cc2c(I)c(-c3ccc(F)c(Cl)c3)nn2C(CCO[Si](C)(C)C(C)(C)C)C1.CC(C)(C)OC(=O)N1Cc2c(I)c(-c3ccc(F)c(Cl)c3)nn2C(CCO[Si](C)(C)C(C)(C)C)C1.CC(C)(C)[Si](C)(C)OCCC1CNC(=O)c2cc(-c3ccc(F)c(Cl)c3)nn21.CI.O=C1NCC(CCO)n2nc(-c3ccc(F)c(Cl)c3)cc21.[CH3-].[K+]
InChIInChI=1S/2C25H36ClFIN3O3Si.C25H35ClFN3O4Si.C20H27ClFN3O2Si.C14H13ClFN3O2.CH3I.3CH4.CH3.K/c2*1-24(2,3)34-23(32)30-14-17(11-12-33-35(7,8)25(4,5)6)31-20(15-30)21(28)22(29-31)16-9-10-19(27)18(26)13-16;1-24(2,3)34-23(32)29-15-17(11-12-33-35(7,8)25(4,5)6)30-21(22(29)31)14-20(28-30)16-9-10-19(27)18(26)13-16;1-20(2,3)28(4,5)27-9-8-14-12-23-19(26)18-11-17(24-25(14)18)13-6-7-16(22)15(21)10-13;15-10-5-8(1-2-11(10)16)12-6-13-14(21)17-7-9(3-4-20)19(13)18-12;1-2;;;;;/h2*9-10,13,17H,11-12,14-15H2,1-8H3;9-10,13-14,17H,11-12,15H2,1-8H3;6-7,10-11,14H,8-9,12H2,1-5H3,(H,23,26);1-2,5-6,9,20H,3-4,7H2,(H,17,21);1H3;3*1H4;1H3;/q;;;;;;;;;-1;+1
InChIKeyMEPZBMOUMQDLCJ-UHFFFAOYSA-N
XLogP29.45
TPSA310.14 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002774.07
LogP ≤ 529.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane?
The IUPAC name of potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane (CID 158924045) is potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane.
What is the SMILES notation for potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane?
The canonical SMILES for potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane is C.C.C.CC(C)(C)OC(=O)N1CC(CCO[Si](C)(C)C(C)(C)C)n2nc(-c3ccc(F)c(Cl)c3)cc2C1=O.CC(C)(C)OC(=O)N1Cc2c(I)c(-c3ccc(F)c(Cl)c3)nn2C(CCO[Si](C)(C)C(C)(C)C)C1.CC(C)(C)OC(=O)N1Cc2c(I)c(-c3ccc(F)c(Cl)c3)nn2C(CCO[Si](C)(C)C(C)(C)C)C1.CC(C)(C)[Si](C)(C)OCCC1CNC(=O)c2cc(-c3ccc(F)c(Cl)c3)nn21.CI.O=C1NCC(CCO)n2nc(-c3ccc(F)c(Cl)c3)cc21.[CH3-].[K+].
What is the InChIKey of potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane?
The InChIKey is MEPZBMOUMQDLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H36ClFIN3O3Si.C25H35ClFN3O4Si.C20H27ClFN3O2Si.C14H13ClFN3O2.CH3I.3CH4.CH3.K/c2*1-24(2,3)34-23(32)30-14-17(11-12-33-35(7,8)25(4,5)6)31-20(15-30)21(28)22(29-31)16-9-10-19(27)18(26)13-16;1-24(2,3)34-23(32)29-15-17(11-12-33-35(7,8)25(4,5)6)30-21(22(29)31)14-20(28-30)16-9-10-19(27)18(26)13-16;1-20(2,3)28(4,5)27-9-8-14-12-23-19(26)18-11-17(24-25(14)18)13-6-7-16(22)15(21)10-13;15-10-5-8(1-2-11(10)16)12-6-13-14(21)17-7-9(3-4-20)19(13)18-12;1-2;;;;;/h2*9-10,13,17H,11-12,14-15H2,1-8H3;9-10,13-14,17H,11-12,15H2,1-8H3;6-7,10-11,14H,8-9,12H2,1-5H3,(H,23,26);1-2,5-6,9,20H,3-4,7H2,(H,17,21);1H3;3*1H4;1H3;/q;;;;;;;;;-1;+1.
What are the key properties of potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane?
potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane has a molecular weight of 2774.07 g/mol, XLogP of 29.45, 23 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;bis(tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate);tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate;7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;iodomethane;methane is sourced from PubChem (CID 158924045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).