methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate

C16H21BrN4O5Si — CID 156694530

IUPACmethyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ncc(Br)cc2[N+](=O)[O-])n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C16H21BrN4O5Si/c1-25-16(22)12-8-13(15-14(21(23)24)7-11(17)9-18-15)20(19-12)10-26-5-6-27(2,3)4/h7-9H,5-6,10H2,1-4H3
InChIKeyWXEOLKDLHPESKS-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.71
Rot. Bonds8

About methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate

methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate (PubChem CID 156694530) has the molecular formula C16H21BrN4O5Si and a molecular weight of 457.36 g/mol. Its IUPAC name is methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
PubChem CID156694530
Molecular FormulaC16H21BrN4O5Si
Molecular Weight457.36 g/mol
Exact Mass456.05
IUPAC Namemethyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ncc(Br)cc2[N+](=O)[O-])n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C16H21BrN4O5Si/c1-25-16(22)12-8-13(15-14(21(23)24)7-11(17)9-18-15)20(19-12)10-26-5-6-27(2,3)4/h7-9H,5-6,10H2,1-4H3
InChIKeyWXEOLKDLHPESKS-UHFFFAOYSA-N
XLogP3.71
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate
CID 164588673
methyl 5-nitro-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 166058271
methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 71267034
methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate
CID 142563885
methyl 5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridine-3-carboxylate
CID 170590267
methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 140878903
2-[(5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 71562636
methyl 4-nitroso-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 175614777
ethyl 5-(5-bromo-3-hydroxy-2-pyridinyl)-1-ethylpyrazole-3-carboxylate
CID 146285920
2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate
CID 161294381
methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
CID 155711389
methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate
CID 156635103

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate (CID 156694530) is methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2ncc(Br)cc2[N+](=O)[O-])n(COCC[Si](C)(C)C)n1.
What is the InChIKey of methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate?
The InChIKey is WXEOLKDLHPESKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O5Si/c1-25-16(22)12-8-13(15-14(21(23)24)7-11(17)9-18-15)20(19-12)10-26-5-6-27(2,3)4/h7-9H,5-6,10H2,1-4H3.
What are the key properties of methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate?
methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate has a molecular weight of 457.36 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 156694530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).