methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate

C24H33Cl3FN3O5Si — CID 169323819

IUPACmethyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate
SMILES[H]/N=C(/OCc1nn(COCC[Si](C)(C)C)c(C)c1CCCOc1cc(C(=O)OC)ccc1F)C(Cl)(Cl)Cl
InChIInChI=1S/C24H33Cl3FN3O5Si/c1-16-18(7-6-10-35-21-13-17(22(32)33-2)8-9-19(21)28)20(14-36-23(29)24(25,26)27)30-31(16)15-34-11-12-37(3,4)5/h8-9,13,29H,6-7,10-12,14-15H2,1-5H3/b29-23+
InChIKeyGOUFKBJVZSNLLD-BYNJWEBRSA-N
MW596.99 g/mol
LogP6.31
Rot. Bonds13

About methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate

methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate (PubChem CID 169323819) has the molecular formula C24H33Cl3FN3O5Si and a molecular weight of 596.99 g/mol. Its IUPAC name is methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate
PubChem CID169323819
Molecular FormulaC24H33Cl3FN3O5Si
Molecular Weight596.99 g/mol
Exact Mass595.12
IUPAC Namemethyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate
SMILES[H]/N=C(/OCc1nn(COCC[Si](C)(C)C)c(C)c1CCCOc1cc(C(=O)OC)ccc1F)C(Cl)(Cl)Cl
InChIInChI=1S/C24H33Cl3FN3O5Si/c1-16-18(7-6-10-35-21-13-17(22(32)33-2)8-9-19(21)28)20(14-36-23(29)24(25,26)27)30-31(16)15-34-11-12-37(3,4)5/h8-9,13,29H,6-7,10-12,14-15H2,1-5H3/b29-23+
InChIKeyGOUFKBJVZSNLLD-BYNJWEBRSA-N
XLogP6.31
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.99
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate with MolForge

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Related Compounds

ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate
CID 169323871
methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate
CID 171630161
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
methyl 5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 171830742
ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate
CID 170372202
methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate
CID 67494639
methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 68680030
methyl 4-[5-chloro-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylbenzoate
CID 176706576
methyl 4-(2-chloropyrimidin-4-yl)-3-(2-trimethylsilylethoxymethoxy)benzoate
CID 162361540
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate?
The IUPAC name of methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate (CID 169323819) is methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate is [H]/N=C(/OCc1nn(COCC[Si](C)(C)C)c(C)c1CCCOc1cc(C(=O)OC)ccc1F)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate?
The InChIKey is GOUFKBJVZSNLLD-BYNJWEBRSA-N. The full InChI is InChI=1S/C24H33Cl3FN3O5Si/c1-16-18(7-6-10-35-21-13-17(22(32)33-2)8-9-19(21)28)20(14-36-23(29)24(25,26)27)30-31(16)15-34-11-12-37(3,4)5/h8-9,13,29H,6-7,10-12,14-15H2,1-5H3/b29-23+.
What are the key properties of methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate?
methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate has a molecular weight of 596.99 g/mol, XLogP of 6.31, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate is sourced from PubChem (CID 169323819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).