3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline

C15H21F2N3OSi — CID 177157501

IUPAC3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc(N)cc2F)c(F)n1
InChIInChI=1S/C15H21F2N3OSi/c1-22(2,3)7-6-21-10-20-9-13(15(17)19-20)12-5-4-11(18)8-14(12)16/h4-5,8-9H,6-7,10,18H2,1-3H3
InChIKeyPTBUNBIFTGSCTO-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.72
Rot. Bonds6

About 3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline

3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline (PubChem CID 177157501) has the molecular formula C15H21F2N3OSi and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline
PubChem CID177157501
Molecular FormulaC15H21F2N3OSi
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc(N)cc2F)c(F)n1
InChIInChI=1S/C15H21F2N3OSi/c1-22(2,3)7-6-21-10-20-9-13(15(17)19-20)12-5-4-11(18)8-14(12)16/h4-5,8-9H,6-7,10,18H2,1-3H3
InChIKeyPTBUNBIFTGSCTO-UHFFFAOYSA-N
XLogP3.72
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.72
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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Related Compounds

3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline
CID 150463736
4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline
CID 175386069
2,3-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline
CID 171118395
2-[[6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane
CID 90398408
2-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140810657
2-[(4-chloro-3-methylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156901511
[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methanol
CID 171404429
6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide
CID 164884193
4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline
CID 142494847
2-[[3-(2-bromophenyl)-4-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 141369945
1-(2-trimethylsilylethoxymethyl)imidazol-4-amine
CID 58367438
N-[6-[3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]acetamide
CID 153434319

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline?
The IUPAC name of 3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline (CID 177157501) is 3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline?
The canonical SMILES for 3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline is C[Si](C)(C)CCOCn1cc(-c2ccc(N)cc2F)c(F)n1.
What is the InChIKey of 3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline?
The InChIKey is PTBUNBIFTGSCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3OSi/c1-22(2,3)7-6-21-10-20-9-13(15(17)19-20)12-5-4-11(18)8-14(12)16/h4-5,8-9H,6-7,10,18H2,1-3H3.
What are the key properties of 3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline?
3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline has a molecular weight of 325.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 177157501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).