3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide

C17H25Br2N3O3SSi — CID 172588307

IUPAC3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide
SMILESCON(C)C(=O)c1cn(COCC[Si](C)(C)C)nc1Cc1scc(Br)c1Br
InChIInChI=1S/C17H25Br2N3O3SSi/c1-21(24-2)17(23)12-9-22(11-25-6-7-27(3,4)5)20-14(12)8-15-16(19)13(18)10-26-15/h9-10H,6-8,11H2,1-5H3
InChIKeyNZFZCRZRCRBIFD-UHFFFAOYSA-N
MW539.37 g/mol
LogP5.01
Rot. Bonds9

About 3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide

3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide (PubChem CID 172588307) has the molecular formula C17H25Br2N3O3SSi and a molecular weight of 539.37 g/mol. Its IUPAC name is 3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide
PubChem CID172588307
Molecular FormulaC17H25Br2N3O3SSi
Molecular Weight539.37 g/mol
Exact Mass536.98
IUPAC Name3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide
SMILESCON(C)C(=O)c1cn(COCC[Si](C)(C)C)nc1Cc1scc(Br)c1Br
InChIInChI=1S/C17H25Br2N3O3SSi/c1-21(24-2)17(23)12-9-22(11-25-6-7-27(3,4)5)20-14(12)8-15-16(19)13(18)10-26-15/h9-10H,6-8,11H2,1-5H3
InChIKeyNZFZCRZRCRBIFD-UHFFFAOYSA-N
XLogP5.01
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide
CID 172588206
methyl 4-bromo-2-(2-trimethylsilylethoxymethyl)indazole-7-carboxylate
CID 166173802
methyl 4-nitroso-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 175614777
4-bromo-1-ethyl-N-methoxy-N-methylpyrazole-3-carboxamide
CID 167451248
3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid
CID 170650358
ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 163216453
[4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]oxyboronic acid
CID 175420636
2-(2-trimethylsilylethoxymethyl)indazole-7-carboxylic acid
CID 175824202
1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbaldehyde
CID 140830721
2-[(4-chloro-3-methylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156901511
[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methanol
CID 171404429
1-(2-trimethylsilylethoxymethyl)pyrazol-4-ol
CID 90030095

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide?
The IUPAC name of 3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide (CID 172588307) is 3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide is CON(C)C(=O)c1cn(COCC[Si](C)(C)C)nc1Cc1scc(Br)c1Br.
What is the InChIKey of 3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide?
The InChIKey is NZFZCRZRCRBIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br2N3O3SSi/c1-21(24-2)17(23)12-9-22(11-25-6-7-27(3,4)5)20-14(12)8-15-16(19)13(18)10-26-15/h9-10H,6-8,11H2,1-5H3.
What are the key properties of 3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide?
3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide has a molecular weight of 539.37 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dibromothiophen-2-yl)methyl]-N-methoxy-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 172588307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).