3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide

C18H28ClN3O3SSi — CID 153456176

IUPAC3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nn(COCC[Si](C)(C)C)c(Cl)c1-c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H28ClN3O3SSi/c1-14-17(15-8-7-9-16(12-15)26(23,24)21(2)3)18(19)22(20-14)13-25-10-11-27(4,5)6/h7-9,12H,10-11,13H2,1-6H3
InChIKeyWEPUZKZSKFEAFT-UHFFFAOYSA-N
MW430.05 g/mol
LogP4.07
Rot. Bonds8

About 3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide

3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 153456176) has the molecular formula C18H28ClN3O3SSi and a molecular weight of 430.05 g/mol. Its IUPAC name is 3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID153456176
Molecular FormulaC18H28ClN3O3SSi
Molecular Weight430.05 g/mol
Exact Mass429.13
IUPAC Name3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nn(COCC[Si](C)(C)C)c(Cl)c1-c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H28ClN3O3SSi/c1-14-17(15-8-7-9-16(12-15)26(23,24)21(2)3)18(19)22(20-14)13-25-10-11-27(4,5)6/h7-9,12H,10-11,13H2,1-6H3
InChIKeyWEPUZKZSKFEAFT-UHFFFAOYSA-N
XLogP4.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.05
LogP ≤ 54.07
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 3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 153456176) is 3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide is Cc1nn(COCC[Si](C)(C)C)c(Cl)c1-c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WEPUZKZSKFEAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O3SSi/c1-14-17(15-8-7-9-16(12-15)26(23,24)21(2)3)18(19)22(20-14)13-25-10-11-27(4,5)6/h7-9,12H,10-11,13H2,1-6H3.
What are the key properties of 3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide?
3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 430.05 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 153456176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).