3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid

C20H28N2O4Si — CID 155649117

IUPAC3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid
SMILESC=CCCOc1cccc(-c2nn(COCC[Si](C)(C)C)cc2C(=O)O)c1
InChIInChI=1S/C20H28N2O4Si/c1-5-6-10-26-17-9-7-8-16(13-17)19-18(20(23)24)14-22(21-19)15-25-11-12-27(2,3)4/h5,7-9,13-14H,1,6,10-12,15H2,2-4H3,(H,23,24)
InChIKeyGUTQJSMRCAIBJQ-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.52
Rot. Bonds11

About 3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid

3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid (PubChem CID 155649117) has the molecular formula C20H28N2O4Si and a molecular weight of 388.54 g/mol. Its IUPAC name is 3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid
PubChem CID155649117
Molecular FormulaC20H28N2O4Si
Molecular Weight388.54 g/mol
Exact Mass388.18
IUPAC Name3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid
SMILESC=CCCOc1cccc(-c2nn(COCC[Si](C)(C)C)cc2C(=O)O)c1
InChIInChI=1S/C20H28N2O4Si/c1-5-6-10-26-17-9-7-8-16(13-17)19-18(20(23)24)14-22(21-19)15-25-11-12-27(2,3)4/h5,7-9,13-14H,1,6,10-12,15H2,2-4H3,(H,23,24)
InChIKeyGUTQJSMRCAIBJQ-UHFFFAOYSA-N
XLogP4.52
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid (CID 155649117) is 3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid is C=CCCOc1cccc(-c2nn(COCC[Si](C)(C)C)cc2C(=O)O)c1.
What is the InChIKey of 3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is GUTQJSMRCAIBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4Si/c1-5-6-10-26-17-9-7-8-16(13-17)19-18(20(23)24)14-22(21-19)15-25-11-12-27(2,3)4/h5,7-9,13-14H,1,6,10-12,15H2,2-4H3,(H,23,24).
What are the key properties of 3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid?
3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 388.54 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 155649117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).