1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C23H40N4O4Si2 — CID 90037130

IUPAC1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1
InChIInChI=1S/C23H40N4O4Si2/c1-32(2,3)11-9-30-16-26-15-19(14-24-26)18-7-8-20-21(13-18)27(25-22(20)23(28)29)17-31-10-12-33(4,5)6/h14-15,18H,7-13,16-17H2,1-6H3,(H,28,29)
InChIKeyAXWITZNPZUYMMK-UHFFFAOYSA-N
MW492.77 g/mol
LogP4.67
Rot. Bonds12

About 1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 90037130) has the molecular formula C23H40N4O4Si2 and a molecular weight of 492.77 g/mol. Its IUPAC name is 1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID90037130
Molecular FormulaC23H40N4O4Si2
Molecular Weight492.77 g/mol
Exact Mass492.26
IUPAC Name1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1
InChIInChI=1S/C23H40N4O4Si2/c1-32(2,3)11-9-30-16-26-15-19(14-24-26)18-7-8-20-21(13-18)27(25-22(20)23(28)29)17-31-10-12-33(4,5)6/h14-15,18H,7-13,16-17H2,1-6H3,(H,28,29)
InChIKeyAXWITZNPZUYMMK-UHFFFAOYSA-N
XLogP4.67
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.77
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 90037130) is 1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is C[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1.
What is the InChIKey of 1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is AXWITZNPZUYMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O4Si2/c1-32(2,3)11-9-30-16-26-15-19(14-24-26)18-7-8-20-21(13-18)27(25-22(20)23(28)29)17-31-10-12-33(4,5)6/h14-15,18H,7-13,16-17H2,1-6H3,(H,28,29).
What are the key properties of 1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 492.77 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 90037130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).