methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate

C25H39BrN2O3SSi — CID 171077562

IUPACmethyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate
SMILESCOC(=O)C(C)(CCCSC(C)(C)c1cnn(COCC[Si](C)(C)C)c1)c1cccc(Br)c1
InChIInChI=1S/C25H39BrN2O3SSi/c1-24(2,21-17-27-28(18-21)19-31-13-15-33(5,6)7)32-14-9-12-25(3,23(29)30-4)20-10-8-11-22(26)16-20/h8,10-11,16-18H,9,12-15,19H2,1-7H3
InChIKeyFBLRDNNFFOOSGX-UHFFFAOYSA-N
MW555.66 g/mol
LogP6.84
Rot. Bonds13

About methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate

methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate (PubChem CID 171077562) has the molecular formula C25H39BrN2O3SSi and a molecular weight of 555.66 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate
PubChem CID171077562
Molecular FormulaC25H39BrN2O3SSi
Molecular Weight555.66 g/mol
Exact Mass554.16
IUPAC Namemethyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate
SMILESCOC(=O)C(C)(CCCSC(C)(C)c1cnn(COCC[Si](C)(C)C)c1)c1cccc(Br)c1
InChIInChI=1S/C25H39BrN2O3SSi/c1-24(2,21-17-27-28(18-21)19-31-13-15-33(5,6)7)32-14-9-12-25(3,23(29)30-4)20-10-8-11-22(26)16-20/h8,10-11,16-18H,9,12-15,19H2,1-7H3
InChIKeyFBLRDNNFFOOSGX-UHFFFAOYSA-N
XLogP6.84
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate?
The IUPAC name of methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate (CID 171077562) is methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate?
The canonical SMILES for methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate is COC(=O)C(C)(CCCSC(C)(C)c1cnn(COCC[Si](C)(C)C)c1)c1cccc(Br)c1.
What is the InChIKey of methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate?
The InChIKey is FBLRDNNFFOOSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39BrN2O3SSi/c1-24(2,21-17-27-28(18-21)19-31-13-15-33(5,6)7)32-14-9-12-25(3,23(29)30-4)20-10-8-11-22(26)16-20/h8,10-11,16-18H,9,12-15,19H2,1-7H3.
What are the key properties of methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate?
methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate has a molecular weight of 555.66 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)-2-methyl-5-[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propan-2-ylsulfanyl]pentanoate is sourced from PubChem (CID 171077562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).