tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate

C21H30ClF2N3O4Si — CID 123323157

IUPACtert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(COCC[Si](C)(C)C)c1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C21H30ClF2N3O4Si/c1-21(2,3)31-20(28)26-16-12-25-27(13-29-9-10-32(4,5)6)18(16)15-11-14(22)7-8-17(15)30-19(23)24/h7-8,11-12,19H,9-10,13H2,1-6H3,(H,26,28)
InChIKeyBUNCJZPRECHCMV-UHFFFAOYSA-N
MW490.02 g/mol
LogP6.46
Rot. Bonds9

About tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate

tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate (PubChem CID 123323157) has the molecular formula C21H30ClF2N3O4Si and a molecular weight of 490.02 g/mol. Its IUPAC name is tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
PubChem CID123323157
Molecular FormulaC21H30ClF2N3O4Si
Molecular Weight490.02 g/mol
Exact Mass489.17
IUPAC Nametert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(COCC[Si](C)(C)C)c1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C21H30ClF2N3O4Si/c1-21(2,3)31-20(28)26-16-12-25-27(13-29-9-10-32(4,5)6)18(16)15-11-14(22)7-8-17(15)30-19(23)24/h7-8,11-12,19H,9-10,13H2,1-6H3,(H,26,28)
InChIKeyBUNCJZPRECHCMV-UHFFFAOYSA-N
XLogP6.46
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.02
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate (CID 123323157) is tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn(COCC[Si](C)(C)C)c1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
The InChIKey is BUNCJZPRECHCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClF2N3O4Si/c1-21(2,3)31-20(28)26-16-12-25-27(13-29-9-10-32(4,5)6)18(16)15-11-14(22)7-8-17(15)30-19(23)24/h7-8,11-12,19H,9-10,13H2,1-6H3,(H,26,28).
What are the key properties of tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate has a molecular weight of 490.02 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 123323157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).