2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane

C19H28FIN2OSi — CID 153434228

IUPAC2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cc(-c2nn(COCC[Si](C)(C)C)c(C(C)C)c2I)ccc1F
InChIInChI=1S/C19H28FIN2OSi/c1-13(2)19-17(21)18(15-7-8-16(20)14(3)11-15)22-23(19)12-24-9-10-25(4,5)6/h7-8,11,13H,9-10,12H2,1-6H3
InChIKeyHRTYXSHTTBPGCA-UHFFFAOYSA-N
MW474.43 g/mol
LogP6.04
Rot. Bonds7

About 2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 153434228) has the molecular formula C19H28FIN2OSi and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID153434228
Molecular FormulaC19H28FIN2OSi
Molecular Weight474.43 g/mol
Exact Mass474.10
IUPAC Name2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cc(-c2nn(COCC[Si](C)(C)C)c(C(C)C)c2I)ccc1F
InChIInChI=1S/C19H28FIN2OSi/c1-13(2)19-17(21)18(15-7-8-16(20)14(3)11-15)22-23(19)12-24-9-10-25(4,5)6/h7-8,11,13H,9-10,12H2,1-6H3
InChIKeyHRTYXSHTTBPGCA-UHFFFAOYSA-N
XLogP6.04
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 153434228) is 2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1cc(-c2nn(COCC[Si](C)(C)C)c(C(C)C)c2I)ccc1F.
What is the InChIKey of 2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is HRTYXSHTTBPGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FIN2OSi/c1-13(2)19-17(21)18(15-7-8-16(20)14(3)11-15)22-23(19)12-24-9-10-25(4,5)6/h7-8,11,13H,9-10,12H2,1-6H3.
What are the key properties of 2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 474.43 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluoro-3-methylphenyl)-4-iodo-5-propan-2-ylpyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 153434228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).