1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone

C44H57BrN10O5Si2 — CID 158986126

IUPAC1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone
SMILESC[Si](C)(C)CCOCn1nc(C(=O)Cc2cn[nH]c2)c2ccc(-c3cnn(C4CCCCO4)c3)cc21.C[Si](C)(C)CCOCn1nc(C(=O)Cc2cn[nH]c2)c2ccc(Br)cc21
InChIInChI=1S/C26H34N6O3Si.C18H23BrN4O2Si/c1-36(2,3)11-10-34-18-32-23-13-20(21-16-29-31(17-21)25-6-4-5-9-35-25)7-8-22(23)26(30-32)24(33)12-19-14-27-28-15-19;1-26(2,3)7-6-25-12-23-16-9-14(19)4-5-15(16)18(22-23)17(24)8-13-10-20-21-11-13/h7-8,13-17,25H,4-6,9-12,18H2,1-3H3,(H,27,28);4-5,9-11H,6-8,12H2,1-3H3,(H,20,21)
InChIKeyJPOYVFNGTGDPSF-UHFFFAOYSA-N
MW942.08 g/mol
LogP9.32
Rot. Bonds18

About 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone

1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone (PubChem CID 158986126) has the molecular formula C44H57BrN10O5Si2 and a molecular weight of 942.08 g/mol. Its IUPAC name is 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone
PubChem CID158986126
Molecular FormulaC44H57BrN10O5Si2
Molecular Weight942.08 g/mol
Exact Mass940.32
IUPAC Name1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone
SMILESC[Si](C)(C)CCOCn1nc(C(=O)Cc2cn[nH]c2)c2ccc(-c3cnn(C4CCCCO4)c3)cc21.C[Si](C)(C)CCOCn1nc(C(=O)Cc2cn[nH]c2)c2ccc(Br)cc21
InChIInChI=1S/C26H34N6O3Si.C18H23BrN4O2Si/c1-36(2,3)11-10-34-18-32-23-13-20(21-16-29-31(17-21)25-6-4-5-9-35-25)7-8-22(23)26(30-32)24(33)12-19-14-27-28-15-19;1-26(2,3)7-6-25-12-23-16-9-14(19)4-5-15(16)18(22-23)17(24)8-13-10-20-21-11-13/h7-8,13-17,25H,4-6,9-12,18H2,1-3H3,(H,27,28);4-5,9-11H,6-8,12H2,1-3H3,(H,20,21)
InChIKeyJPOYVFNGTGDPSF-UHFFFAOYSA-N
XLogP9.32
TPSA172.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.08
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone?
The IUPAC name of 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone (CID 158986126) is 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone is C[Si](C)(C)CCOCn1nc(C(=O)Cc2cn[nH]c2)c2ccc(-c3cnn(C4CCCCO4)c3)cc21.C[Si](C)(C)CCOCn1nc(C(=O)Cc2cn[nH]c2)c2ccc(Br)cc21.
What is the InChIKey of 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone?
The InChIKey is JPOYVFNGTGDPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3Si.C18H23BrN4O2Si/c1-36(2,3)11-10-34-18-32-23-13-20(21-16-29-31(17-21)25-6-4-5-9-35-25)7-8-22(23)26(30-32)24(33)12-19-14-27-28-15-19;1-26(2,3)7-6-25-12-23-16-9-14(19)4-5-15(16)18(22-23)17(24)8-13-10-20-21-11-13/h7-8,13-17,25H,4-6,9-12,18H2,1-3H3,(H,27,28);4-5,9-11H,6-8,12H2,1-3H3,(H,20,21).
What are the key properties of 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone?
1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone has a molecular weight of 942.08 g/mol, XLogP of 9.32, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone;1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-(1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 158986126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).