tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol

C82H132Cl4N16O18SSi5 — CID 159198310

IUPACtert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol
SMILESCC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OCCC[Si](C)(C)C)n1.CCOC(=O)c1ccc(-n2ccc(OCCC[Si](C)(C)C)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.C[Si](C)(C)CCCO.C[Si](C)(C)CCCOc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1.C[Si](C)(C)CCCOc1ccn[nH]1.Cc1nn(C)cc1S(N)(=O)=O
InChIInChI=1S/C17H24ClN3O3Si.C15H20ClN3O3Si.C14H26N2O3Si.C9H18N2OSi.C8H7Cl2NO2.C8H12N2O3.C6H16OSi.C5H9N3O2S/c1-5-23-17(22)13-7-8-14(19-16(13)18)21-10-9-15(20-21)24-11-6-12-25(2,3)4;1-23(2,3)10-4-9-22-13-7-8-19(18-13)12-6-5-11(15(20)21)14(16)17-12;1-14(2,3)19-13(17)16-9-8-12(15-16)18-10-7-11-20(4,5)6;1-13(2,3)8-4-7-12-9-5-6-10-11-9;1-2-13-8(12)5-3-4-6(9)11-7(5)10;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-8(2,3)6-4-5-7;1-4-5(11(6,9)10)3-8(2)7-4/h7-10H,5-6,11-12H2,1-4H3;5-8H,4,9-10H2,1-3H3,(H,20,21);8-9H,7,10-11H2,1-6H3;5-6H,4,7-8H2,1-3H3,(H,10,11);3-4H,2H2,1H3;4-5H,1-3H3,(H,9,11);7H,4-6H2,1-3H3;3H,1-2H3,(H2,6,9,10)
InChIKeyKOYKOCKIINBFRU-UHFFFAOYSA-N
MW1944.36 g/mol
LogP18.83
Rot. Bonds31

About tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol

tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol (PubChem CID 159198310) has the molecular formula C82H132Cl4N16O18SSi5 and a molecular weight of 1944.36 g/mol. Its IUPAC name is tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol.

Molecular Properties

Compound Nametert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol
PubChem CID159198310
Molecular FormulaC82H132Cl4N16O18SSi5
Molecular Weight1944.36 g/mol
Exact Mass1940.72
IUPAC Nametert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol
SMILESCC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OCCC[Si](C)(C)C)n1.CCOC(=O)c1ccc(-n2ccc(OCCC[Si](C)(C)C)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.C[Si](C)(C)CCCO.C[Si](C)(C)CCCOc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1.C[Si](C)(C)CCCOc1ccn[nH]1.Cc1nn(C)cc1S(N)(=O)=O
InChIInChI=1S/C17H24ClN3O3Si.C15H20ClN3O3Si.C14H26N2O3Si.C9H18N2OSi.C8H7Cl2NO2.C8H12N2O3.C6H16OSi.C5H9N3O2S/c1-5-23-17(22)13-7-8-14(19-16(13)18)21-10-9-15(20-21)24-11-6-12-25(2,3)4;1-23(2,3)10-4-9-22-13-7-8-19(18-13)12-6-5-11(15(20)21)14(16)17-12;1-14(2,3)19-13(17)16-9-8-12(15-16)18-10-7-11-20(4,5)6;1-13(2,3)8-4-7-12-9-5-6-10-11-9;1-2-13-8(12)5-3-4-6(9)11-7(5)10;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-8(2,3)6-4-5-7;1-4-5(11(6,9)10)3-8(2)7-4/h7-10H,5-6,11-12H2,1-4H3;5-8H,4,9-10H2,1-3H3,(H,20,21);8-9H,7,10-11H2,1-6H3;5-6H,4,7-8H2,1-3H3,(H,10,11);3-4H,2H2,1H3;4-5H,1-3H3,(H,9,11);7H,4-6H2,1-3H3;3H,1-2H3,(H2,6,9,10)
InChIKeyKOYKOCKIINBFRU-UHFFFAOYSA-N
XLogP18.83
TPSA436.23 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds31
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001944.36
LogP ≤ 518.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol?
The IUPAC name of tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol (CID 159198310) is tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol.
What is the SMILES notation for tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol?
The canonical SMILES for tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol is CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OCCC[Si](C)(C)C)n1.CCOC(=O)c1ccc(-n2ccc(OCCC[Si](C)(C)C)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.C[Si](C)(C)CCCO.C[Si](C)(C)CCCOc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1.C[Si](C)(C)CCCOc1ccn[nH]1.Cc1nn(C)cc1S(N)(=O)=O.
What is the InChIKey of tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol?
The InChIKey is KOYKOCKIINBFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3Si.C15H20ClN3O3Si.C14H26N2O3Si.C9H18N2OSi.C8H7Cl2NO2.C8H12N2O3.C6H16OSi.C5H9N3O2S/c1-5-23-17(22)13-7-8-14(19-16(13)18)21-10-9-15(20-21)24-11-6-12-25(2,3)4;1-23(2,3)10-4-9-22-13-7-8-19(18-13)12-6-5-11(15(20)21)14(16)17-12;1-14(2,3)19-13(17)16-9-8-12(15-16)18-10-7-11-20(4,5)6;1-13(2,3)8-4-7-12-9-5-6-10-11-9;1-2-13-8(12)5-3-4-6(9)11-7(5)10;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-8(2,3)6-4-5-7;1-4-5(11(6,9)10)3-8(2)7-4/h7-10H,5-6,11-12H2,1-4H3;5-8H,4,9-10H2,1-3H3,(H,20,21);8-9H,7,10-11H2,1-6H3;5-6H,4,7-8H2,1-3H3,(H,10,11);3-4H,2H2,1H3;4-5H,1-3H3,(H,9,11);7H,4-6H2,1-3H3;3H,1-2H3,(H2,6,9,10).
What are the key properties of tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol?
tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol has a molecular weight of 1944.36 g/mol, XLogP of 18.83, 31 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol is sourced from PubChem (CID 159198310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).