5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester

C23H26N2O3Si — CID 67041269

IUPAC—
SMILESCCOC(=O)c1cc(C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)[nH]n1
InChIInChI=1S/C23H26N2O3Si/c1-5-27-21(26)19-16-20(25-24-19)23(28-29-22(2,3)4,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,5H2,1-4H3,(H,24,25)
InChIKeyHUBMAKHSGQHRTO-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.73
Rot. Bonds7

About 5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester

5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester (PubChem CID 67041269) has the molecular formula C23H26N2O3Si and a molecular weight of 406.56 g/mol.

Molecular Properties

Compound Name5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester
PubChem CID67041269
Molecular FormulaC23H26N2O3Si
Molecular Weight406.56 g/mol
Exact Mass406.17
IUPAC Name—
SMILESCCOC(=O)c1cc(C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)[nH]n1
InChIInChI=1S/C23H26N2O3Si/c1-5-27-21(26)19-16-20(25-24-19)23(28-29-22(2,3)4,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,5H2,1-4H3,(H,24,25)
InChIKeyHUBMAKHSGQHRTO-UHFFFAOYSA-N
XLogP4.73
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester?
The IUPAC name of 5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester (CID 67041269) is not available.
What is the SMILES notation for 5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester?
The canonical SMILES for 5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester is CCOC(=O)c1cc(C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)[nH]n1.
What is the InChIKey of 5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester?
The InChIKey is HUBMAKHSGQHRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3Si/c1-5-27-21(26)19-16-20(25-24-19)23(28-29-22(2,3)4,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,5H2,1-4H3,(H,24,25).
What are the key properties of 5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester?
5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester has a molecular weight of 406.56 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-Butyl-diphenyl-silanyloxymethyl)-2H-pyrazole-3-carboxylic acid ethyl ester is sourced from PubChem (CID 67041269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).