5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile

C16H21N3OSSi — CID 135066496

IUPAC5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1nc(C#N)cc1Sc1ccccc1
InChIInChI=1S/C16H21N3OSSi/c1-22(2,3)10-9-20-13-19-16(11-14(12-17)18-19)21-15-7-5-4-6-8-15/h4-8,11H,9-10,13H2,1-3H3
InChIKeyXLNGLRGHAZYQSN-UHFFFAOYSA-N
MW331.52 g/mol
LogP4.22
Rot. Bonds7

About 5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile

5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile (PubChem CID 135066496) has the molecular formula C16H21N3OSSi and a molecular weight of 331.52 g/mol. Its IUPAC name is 5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
PubChem CID135066496
Molecular FormulaC16H21N3OSSi
Molecular Weight331.52 g/mol
Exact Mass331.12
IUPAC Name5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1nc(C#N)cc1Sc1ccccc1
InChIInChI=1S/C16H21N3OSSi/c1-22(2,3)10-9-20-13-19-16(11-14(12-17)18-19)21-15-7-5-4-6-8-15/h4-8,11H,9-10,13H2,1-3H3
InChIKeyXLNGLRGHAZYQSN-UHFFFAOYSA-N
XLogP4.22
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
CID 135086401
benzenethiol;2-[(3-bromo-5-phenylsulfanyl-1,2,4-triazol-1-yl)methoxy]ethyl-trimethylsilane;2-[(3,5-dibromo-1,2,4-triazol-1-yl)methoxy]ethyl-trimethylsilane
CID 158795627
3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazine-4-carbonitrile
CID 172806040
6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 123634189
trimethyl-[2-[(3-phenyl-5-trimethylstannyl-1,2,4-triazol-1-yl)methoxy]ethyl]silane
CID 168730347
[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
CID 157048343
trimethyl-[2-[(6-phenylindazol-1-yl)methoxy]ethyl]silane
CID 141183525
5-hydroxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 171465845
1-benzyl-5-methylpyrazole-3-carbonitrile
CID 66958933
1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 58243790
1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
CID 22486277
trimethyl-[2-[[5-(2-methylphenyl)-3-phenylindazol-1-yl]methoxy]ethyl]silane
CID 22352427

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile (CID 135066496) is 5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile is C[Si](C)(C)CCOCn1nc(C#N)cc1Sc1ccccc1.
What is the InChIKey of 5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The InChIKey is XLNGLRGHAZYQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OSSi/c1-22(2,3)10-9-20-13-19-16(11-14(12-17)18-19)21-15-7-5-4-6-8-15/h4-8,11H,9-10,13H2,1-3H3.
What are the key properties of 5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile has a molecular weight of 331.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 135066496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).