methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

C18H25BrN2O3Si — CID 71267034

IUPACmethyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)nn(COCC[Si](C)(C)C)c1C
InChIInChI=1S/C18H25BrN2O3Si/c1-13-16(18(22)23-2)17(14-6-8-15(19)9-7-14)20-21(13)12-24-10-11-25(3,4)5/h6-9H,10-12H2,1-5H3
InChIKeyZZXQCWWETNVWOV-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.72
Rot. Bonds7

About methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (PubChem CID 71267034) has the molecular formula C18H25BrN2O3Si and a molecular weight of 425.40 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
PubChem CID71267034
Molecular FormulaC18H25BrN2O3Si
Molecular Weight425.40 g/mol
Exact Mass424.08
IUPAC Namemethyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)nn(COCC[Si](C)(C)C)c1C
InChIInChI=1S/C18H25BrN2O3Si/c1-13-16(18(22)23-2)17(14-6-8-15(19)9-7-14)20-21(13)12-24-10-11-25(3,4)5/h6-9H,10-12H2,1-5H3
InChIKeyZZXQCWWETNVWOV-UHFFFAOYSA-N
XLogP4.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (CID 71267034) is methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)nn(COCC[Si](C)(C)C)c1C.
What is the InChIKey of methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The InChIKey is ZZXQCWWETNVWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3Si/c1-13-16(18(22)23-2)17(14-6-8-15(19)9-7-14)20-21(13)12-24-10-11-25(3,4)5/h6-9H,10-12H2,1-5H3.
What are the key properties of methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate has a molecular weight of 425.40 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 71267034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).