2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile

C13H20F3N3OSi — CID 68630704

IUPAC2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile
SMILESCc1c(CC#N)c(C(F)(F)F)nn1COCC[Si](C)(C)C
InChIInChI=1S/C13H20F3N3OSi/c1-10-11(5-6-17)12(13(14,15)16)18-19(10)9-20-7-8-21(2,3)4/h5,7-9H2,1-4H3
InChIKeyOFQBETAIFVMVPF-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.59
Rot. Bonds6

About 2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile

2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile (PubChem CID 68630704) has the molecular formula C13H20F3N3OSi and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile
PubChem CID68630704
Molecular FormulaC13H20F3N3OSi
Molecular Weight319.40 g/mol
Exact Mass319.13
IUPAC Name2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile
SMILESCc1c(CC#N)c(C(F)(F)F)nn1COCC[Si](C)(C)C
InChIInChI=1S/C13H20F3N3OSi/c1-10-11(5-6-17)12(13(14,15)16)18-19(10)9-20-7-8-21(2,3)4/h5,7-9H2,1-4H3
InChIKeyOFQBETAIFVMVPF-UHFFFAOYSA-N
XLogP3.59
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.59
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'}

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Related Compounds

2-[[4-Bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 68627957
2-[3-Methyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile
CID 68629335
2-[[4-(Chloromethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 68629497
[3-Methyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methanol
CID 68630013
2-[[4-(Chloromethyl)-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 68630064
[5-Methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methanol
CID 68630194
2-[[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 68631138
4-Ethyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
CID 70791445
2-[1,5-Dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrile
CID 124172418
1,5-Dimethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;ethane
CID 144505633
2-[1,5-Dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium
CID 145222129
2-[[4-Iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 164792023

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile (CID 68630704) is 2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile is Cc1c(CC#N)c(C(F)(F)F)nn1COCC[Si](C)(C)C.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile?
The InChIKey is OFQBETAIFVMVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3OSi/c1-10-11(5-6-17)12(13(14,15)16)18-19(10)9-20-7-8-21(2,3)4/h5,7-9H2,1-4H3.
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile?
2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile has a molecular weight of 319.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 68630704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).