tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane

C57H85Cl3N6O8Si2 — CID 161165732

IUPACtert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane
SMILESC.CC(C)(C)OC(=O)c1ccc(-n2ccc(OCC(O[Si](C)(C)C(C)(C)C)C3C4(CC4)C34CC4)n2)nc1Cl.CC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(C)[Si](C)(C)OC(COc1ccn[nH]1)C1C2(CC2)C12CC2
InChIInChI=1S/C28H40ClN3O4Si.C18H30N2O2Si.C10H11Cl2NO2.CH4/c1-25(2,3)35-24(33)18-9-10-20(30-23(18)29)32-16-11-21(31-32)34-17-19(36-37(7,8)26(4,5)6)22-27(12-13-27)28(22)14-15-28;1-16(2,3)23(4,5)22-13(12-21-14-6-11-19-20-14)15-17(7-8-17)18(15)9-10-18;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;/h9-11,16,19,22H,12-15,17H2,1-8H3;6,11,13,15H,7-10,12H2,1-5H3,(H,19,20);4-5H,1-3H3;1H4
InChIKeyUQMXWGWXHZUCQB-UHFFFAOYSA-N
MW1144.87 g/mol
LogP15.18
Rot. Bonds15

About tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane

tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane (PubChem CID 161165732) has the molecular formula C57H85Cl3N6O8Si2 and a molecular weight of 1144.87 g/mol. Its IUPAC name is tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane.

Molecular Properties

Compound Nametert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane
PubChem CID161165732
Molecular FormulaC57H85Cl3N6O8Si2
Molecular Weight1144.87 g/mol
Exact Mass1142.50
IUPAC Nametert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane
SMILESC.CC(C)(C)OC(=O)c1ccc(-n2ccc(OCC(O[Si](C)(C)C(C)(C)C)C3C4(CC4)C34CC4)n2)nc1Cl.CC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(C)[Si](C)(C)OC(COc1ccn[nH]1)C1C2(CC2)C12CC2
InChIInChI=1S/C28H40ClN3O4Si.C18H30N2O2Si.C10H11Cl2NO2.CH4/c1-25(2,3)35-24(33)18-9-10-20(30-23(18)29)32-16-11-21(31-32)34-17-19(36-37(7,8)26(4,5)6)22-27(12-13-27)28(22)14-15-28;1-16(2,3)23(4,5)22-13(12-21-14-6-11-19-20-14)15-17(7-8-17)18(15)9-10-18;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;/h9-11,16,19,22H,12-15,17H2,1-8H3;6,11,13,15H,7-10,12H2,1-5H3,(H,19,20);4-5H,1-3H3;1H4
InChIKeyUQMXWGWXHZUCQB-UHFFFAOYSA-N
XLogP15.18
TPSA161.80 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.87
LogP ≤ 515.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane with MolForge

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Related Compounds

dipotassium;tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]-1H-pyrazole;hydride;oxido formate
CID 157154218
5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 159764695
ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole
CID 161242773
tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396310
tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate
CID 134393632
tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396213
tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 153351097
tert-butyl 2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl 3-(2,2-dimethylpropoxy)pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;2,2-dimethylpropanoic acid;2,2-dimethylpropan-1-ol;5-(2,2-dimethylpropoxy)-1H-pyrazole
CID 158369848
tert-butyl 2-chloro-6-[3-[(1R,2R)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2-chloro-6-[3-[(1S,2S)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-[(1R,2R)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid;2-chloro-6-[3-[(1S,2S)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 157497718
tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
CID 134393579
[2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone
CID 160889351
2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide
CID 134393481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane?
The IUPAC name of tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane (CID 161165732) is tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane.
What is the SMILES notation for tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane?
The canonical SMILES for tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane is C.CC(C)(C)OC(=O)c1ccc(-n2ccc(OCC(O[Si](C)(C)C(C)(C)C)C3C4(CC4)C34CC4)n2)nc1Cl.CC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(C)[Si](C)(C)OC(COc1ccn[nH]1)C1C2(CC2)C12CC2.
What is the InChIKey of tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane?
The InChIKey is UQMXWGWXHZUCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O4Si.C18H30N2O2Si.C10H11Cl2NO2.CH4/c1-25(2,3)35-24(33)18-9-10-20(30-23(18)29)32-16-11-21(31-32)34-17-19(36-37(7,8)26(4,5)6)22-27(12-13-27)28(22)14-15-28;1-16(2,3)23(4,5)22-13(12-21-14-6-11-19-20-14)15-17(7-8-17)18(15)9-10-18;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;/h9-11,16,19,22H,12-15,17H2,1-8H3;6,11,13,15H,7-10,12H2,1-5H3,(H,19,20);4-5H,1-3H3;1H4.
What are the key properties of tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane?
tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane has a molecular weight of 1144.87 g/mol, XLogP of 15.18, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane is sourced from PubChem (CID 161165732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).