N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide

C20H29BrFN3O2SSi — CID 67504903

IUPACN-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br
InChIInChI=1S/C20H29BrFN3O2SSi/c1-20(2,3)28(26)23-12-15-13-25(14-27-9-10-29(4,5)6)24-19(15)17-11-16(22)7-8-18(17)21/h7-8,11-13H,9-10,14H2,1-6H3
InChIKeyJIPANGIEXUPBIH-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.65
Rot. Bonds8

About N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide

N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 67504903) has the molecular formula C20H29BrFN3O2SSi and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID67504903
Molecular FormulaC20H29BrFN3O2SSi
Molecular Weight502.53 g/mol
Exact Mass501.09
IUPAC NameN-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br
InChIInChI=1S/C20H29BrFN3O2SSi/c1-20(2,3)28(26)23-12-15-13-25(14-27-9-10-29(4,5)6)24-19(15)17-11-16(22)7-8-18(17)21/h7-8,11-13H,9-10,14H2,1-6H3
InChIKeyJIPANGIEXUPBIH-UHFFFAOYSA-N
XLogP5.65
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 67504903) is N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br.
What is the InChIKey of N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is JIPANGIEXUPBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrFN3O2SSi/c1-20(2,3)28(26)23-12-15-13-25(14-27-9-10-29(4,5)6)24-19(15)17-11-16(22)7-8-18(17)21/h7-8,11-13H,9-10,14H2,1-6H3.
What are the key properties of N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 502.53 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67504903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).