3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid

C15H21BrN2O3SSi — CID 170650358

IUPAC3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cnn(COCC[Si](C)(C)C)c2)sc(C(=O)O)c1Br
InChIInChI=1S/C15H21BrN2O3SSi/c1-10-12(16)14(15(19)20)22-13(10)11-7-17-18(8-11)9-21-5-6-23(2,3)4/h7-8H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyNQYHKWXGUHYPTH-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.69
Rot. Bonds7

About 3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid

3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid (PubChem CID 170650358) has the molecular formula C15H21BrN2O3SSi and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid
PubChem CID170650358
Molecular FormulaC15H21BrN2O3SSi
Molecular Weight417.40 g/mol
Exact Mass416.02
IUPAC Name3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cnn(COCC[Si](C)(C)C)c2)sc(C(=O)O)c1Br
InChIInChI=1S/C15H21BrN2O3SSi/c1-10-12(16)14(15(19)20)22-13(10)11-7-17-18(8-11)9-21-5-6-23(2,3)4/h7-8H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyNQYHKWXGUHYPTH-UHFFFAOYSA-N
XLogP4.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.69
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'}

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Related Compounds

1-(2-trimethylsilylethoxymethyl)pyrazol-4-ol
CID 90030095
trimethyl-[2-[[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl]silane
CID 140810693
4-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 142729257
trimethyl-[2-[[4-(2-methylquinolin-4-yl)pyrazol-1-yl]methoxy]ethyl]silane
CID 167445677
1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione
CID 59772725
3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
CID 172990853
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
2-[5-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indol-1-yl]ethanol
CID 145066841
4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 140827014
[5-[[6-methyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-3-yl]-pyrrolidin-1-ylmethanone
CID 59503537
2-[[4-(5-bromo-1H-indol-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 145066845
1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one
CID 175826221

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid (CID 170650358) is 3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid is Cc1c(-c2cnn(COCC[Si](C)(C)C)c2)sc(C(=O)O)c1Br.
What is the InChIKey of 3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid?
The InChIKey is NQYHKWXGUHYPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3SSi/c1-10-12(16)14(15(19)20)22-13(10)11-7-17-18(8-11)9-21-5-6-23(2,3)4/h7-8H,5-6,9H2,1-4H3,(H,19,20).
What are the key properties of 3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid?
3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid has a molecular weight of 417.40 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 170650358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).