1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione

C17H21BrN2O3Si — CID 59772725

IUPAC1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione
SMILESC[Si](C)(C)CCOCn1cc(C(=O)C(=O)c2cccc(Br)c2)cn1
InChIInChI=1S/C17H21BrN2O3Si/c1-24(2,3)8-7-23-12-20-11-14(10-19-20)17(22)16(21)13-5-4-6-15(18)9-13/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyLQALUNZYRBDCOL-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.02
Rot. Bonds8

About 1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione

1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione (PubChem CID 59772725) has the molecular formula C17H21BrN2O3Si and a molecular weight of 409.36 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione
PubChem CID59772725
Molecular FormulaC17H21BrN2O3Si
Molecular Weight409.36 g/mol
Exact Mass408.05
IUPAC Name1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione
SMILESC[Si](C)(C)CCOCn1cc(C(=O)C(=O)c2cccc(Br)c2)cn1
InChIInChI=1S/C17H21BrN2O3Si/c1-24(2,3)8-7-23-12-20-11-14(10-19-20)17(22)16(21)13-5-4-6-15(18)9-13/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyLQALUNZYRBDCOL-UHFFFAOYSA-N
XLogP4.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
1-(2-trimethylsilylethoxymethyl)pyrazol-4-ol
CID 90030095
methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate
CID 171077562
2-[5-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indol-1-yl]ethanol
CID 145066841
2-[[4-(5-bromo-1H-indol-3-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 145066845
4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione
CID 158895865
1-(3-bromophenyl)-2-(4-bromopyrazol-1-yl)ethanone
CID 61035282
1-(3-bromophenyl)-2-(4-methylpyrazol-1-yl)ethanone
CID 60873121
5-(3-bromophenyl)-2-ethyl-1-(2-trimethylsilylethoxymethyl)-3H-1,2,4-triazole-3-carboxylic acid
CID 69001957
[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
CID 157048343
3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]benzoic acid
CID 166022038
3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid
CID 170650358

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione?
The IUPAC name of 1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione (CID 59772725) is 1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione?
The canonical SMILES for 1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione is C[Si](C)(C)CCOCn1cc(C(=O)C(=O)c2cccc(Br)c2)cn1.
What is the InChIKey of 1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione?
The InChIKey is LQALUNZYRBDCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3Si/c1-24(2,3)8-7-23-12-20-11-14(10-19-20)17(22)16(21)13-5-4-6-15(18)9-13/h4-6,9-11H,7-8,12H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione?
1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione has a molecular weight of 409.36 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione is sourced from PubChem (CID 59772725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).