tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

C21H31FN4O2Si — CID 165034416

IUPACtert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCCc1c(C#N)c(C#C[Si](C)(C)C)nn1[C@H]1C[C@@H](CF)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31FN4O2Si/c1-8-19-17(13-23)18(9-10-29(5,6)7)24-26(19)16-11-15(12-22)25(14-16)20(27)28-21(2,3)4/h15-16H,8,11-12,14H2,1-7H3/t15-,16-/m0/s1
InChIKeyDTOKNAXMNAHHAX-HOTGVXAUSA-N
MW418.59 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 165034416) has the molecular formula C21H31FN4O2Si and a molecular weight of 418.59 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID165034416
Molecular FormulaC21H31FN4O2Si
Molecular Weight418.59 g/mol
Exact Mass418.22
IUPAC Nametert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCCc1c(C#N)c(C#C[Si](C)(C)C)nn1[C@H]1C[C@@H](CF)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31FN4O2Si/c1-8-19-17(13-23)18(9-10-29(5,6)7)24-26(19)16-11-15(12-22)25(14-16)20(27)28-21(2,3)4/h15-16H,8,11-12,14H2,1-7H3/t15-,16-/m0/s1
InChIKeyDTOKNAXMNAHHAX-HOTGVXAUSA-N
XLogP4.07
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 165034416) is tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is CCc1c(C#N)c(C#C[Si](C)(C)C)nn1[C@H]1C[C@@H](CF)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is DTOKNAXMNAHHAX-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H31FN4O2Si/c1-8-19-17(13-23)18(9-10-29(5,6)7)24-26(19)16-11-15(12-22)25(14-16)20(27)28-21(2,3)4/h15-16H,8,11-12,14H2,1-7H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 418.59 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[4-cyano-5-ethyl-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 165034416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).