methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate

C17H22BrN5O3Si — CID 168945823

IUPACmethyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2c(C#N)c(Br)nn2COCC[Si](C)(C)C)nc1
InChIInChI=1S/C17H22BrN5O3Si/c1-25-17(24)12-5-6-14(20-10-12)21-16-13(9-19)15(18)22-23(16)11-26-7-8-27(2,3)4/h5-6,10H,7-8,11H2,1-4H3,(H,20,21)
InChIKeyMTHVWSZBBCTIRQ-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.75
Rot. Bonds8

About methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate

methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate (PubChem CID 168945823) has the molecular formula C17H22BrN5O3Si and a molecular weight of 452.39 g/mol. Its IUPAC name is methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate
PubChem CID168945823
Molecular FormulaC17H22BrN5O3Si
Molecular Weight452.39 g/mol
Exact Mass451.07
IUPAC Namemethyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2c(C#N)c(Br)nn2COCC[Si](C)(C)C)nc1
InChIInChI=1S/C17H22BrN5O3Si/c1-25-17(24)12-5-6-14(20-10-12)21-16-13(9-19)15(18)22-23(16)11-26-7-8-27(2,3)4/h5-6,10H,7-8,11H2,1-4H3,(H,20,21)
InChIKeyMTHVWSZBBCTIRQ-UHFFFAOYSA-N
XLogP3.75
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate
CID 174093552
tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate
CID 168945447
methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate
CID 168945975
methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate
CID 168945468
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
methyl 4-bromo-2-(2-trimethylsilylethoxymethyl)indazole-7-carboxylate
CID 166173802
tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate
CID 168945681
methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate
CID 174053684
methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 71267034
methyl 1-(2-trimethylsilylethoxymethyl)indazole-7-carboxylate
CID 167405141
methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate
CID 171630161
methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate
CID 67494639

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate (CID 168945823) is methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2c(C#N)c(Br)nn2COCC[Si](C)(C)C)nc1.
What is the InChIKey of methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate?
The InChIKey is MTHVWSZBBCTIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O3Si/c1-25-17(24)12-5-6-14(20-10-12)21-16-13(9-19)15(18)22-23(16)11-26-7-8-27(2,3)4/h5-6,10H,7-8,11H2,1-4H3,(H,20,21).
What are the key properties of methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate?
methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate has a molecular weight of 452.39 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 168945823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).