4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline

C17H26FN3OSi — CID 150126723

IUPAC4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(N)cc1F
InChIInChI=1S/C17H26FN3OSi/c1-12-17(15-7-6-14(19)10-16(15)18)13(2)21(20-12)11-22-8-9-23(3,4)5/h6-7,10H,8-9,11,19H2,1-5H3
InChIKeyFAJJSKZITYWTJZ-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.20
Rot. Bonds6

About 4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline

4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline (PubChem CID 150126723) has the molecular formula C17H26FN3OSi and a molecular weight of 335.50 g/mol. Its IUPAC name is 4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline
PubChem CID150126723
Molecular FormulaC17H26FN3OSi
Molecular Weight335.50 g/mol
Exact Mass335.18
IUPAC Name4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(N)cc1F
InChIInChI=1S/C17H26FN3OSi/c1-12-17(15-7-6-14(19)10-16(15)18)13(2)21(20-12)11-22-8-9-23(3,4)5/h6-7,10H,8-9,11,19H2,1-5H3
InChIKeyFAJJSKZITYWTJZ-UHFFFAOYSA-N
XLogP4.20
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline?
The IUPAC name of 4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline (CID 150126723) is 4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline?
The canonical SMILES for 4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(N)cc1F.
What is the InChIKey of 4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline?
The InChIKey is FAJJSKZITYWTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3OSi/c1-12-17(15-7-6-14(19)10-16(15)18)13(2)21(20-12)11-22-8-9-23(3,4)5/h6-7,10H,8-9,11,19H2,1-5H3.
What are the key properties of 4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline?
4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline has a molecular weight of 335.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-fluoroaniline is sourced from PubChem (CID 150126723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).