tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate

C23H35N5O4Si — CID 162381531

IUPACtert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1c(C#N)c(C#C[Si](C)(C)C)nn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H35N5O4Si/c1-22(2,3)31-20(29)26(7)19-17(13-24)18(11-12-33(8,9)10)25-28(19)16-14-27(15-16)21(30)32-23(4,5)6/h16H,14-15H2,1-10H3
InChIKeyZCNGULRVNCQYJN-UHFFFAOYSA-N
MW473.65 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 162381531) has the molecular formula C23H35N5O4Si and a molecular weight of 473.65 g/mol. Its IUPAC name is tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID162381531
Molecular FormulaC23H35N5O4Si
Molecular Weight473.65 g/mol
Exact Mass473.25
IUPAC Nametert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1c(C#N)c(C#C[Si](C)(C)C)nn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H35N5O4Si/c1-22(2,3)31-20(29)26(7)19-17(13-24)18(11-12-33(8,9)10)25-28(19)16-14-27(15-16)21(30)32-23(4,5)6/h16H,14-15H2,1-10H3
InChIKeyZCNGULRVNCQYJN-UHFFFAOYSA-N
XLogP4.15
TPSA100.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate (CID 162381531) is tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate is CN(C(=O)OC(C)(C)C)c1c(C#N)c(C#C[Si](C)(C)C)nn1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is ZCNGULRVNCQYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4Si/c1-22(2,3)31-20(29)26(7)19-17(13-24)18(11-12-33(8,9)10)25-28(19)16-14-27(15-16)21(30)32-23(4,5)6/h16H,14-15H2,1-10H3.
What are the key properties of tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 473.65 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 162381531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).