tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate

C20H32N8O5SSi — CID 153363619

IUPACtert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate
SMILESCn1cc(-c2ccn(S(=O)(=O)NC(=O)OC(C)(C)C)c2-c2nnnn2COCC[Si](C)(C)C)cn1
InChIInChI=1S/C20H32N8O5SSi/c1-20(2,3)33-19(29)23-34(30,31)28-9-8-16(15-12-21-26(4)13-15)17(28)18-22-24-25-27(18)14-32-10-11-35(5,6)7/h8-9,12-13H,10-11,14H2,1-7H3,(H,23,29)
InChIKeyOXTCNMKKJBDXJP-UHFFFAOYSA-N
MW524.68 g/mol
LogP2.47
Rot. Bonds9

About tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate

tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate (PubChem CID 153363619) has the molecular formula C20H32N8O5SSi and a molecular weight of 524.68 g/mol. Its IUPAC name is tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate
PubChem CID153363619
Molecular FormulaC20H32N8O5SSi
Molecular Weight524.68 g/mol
Exact Mass524.20
IUPAC Nametert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate
SMILESCn1cc(-c2ccn(S(=O)(=O)NC(=O)OC(C)(C)C)c2-c2nnnn2COCC[Si](C)(C)C)cn1
InChIInChI=1S/C20H32N8O5SSi/c1-20(2,3)33-19(29)23-34(30,31)28-9-8-16(15-12-21-26(4)13-15)17(28)18-22-24-25-27(18)14-32-10-11-35(5,6)7/h8-9,12-13H,10-11,14H2,1-7H3,(H,23,29)
InChIKeyOXTCNMKKJBDXJP-UHFFFAOYSA-N
XLogP2.47
TPSA148.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 66851624
tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate
CID 91094433
tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate
CID 46917856
tert-butyl N-[4-[5-ethenyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]carbamate
CID 151832153
tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
CID 171916573
tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate
CID 90082169
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate
CID 174999555
tert-butyl N-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
CID 152533189
tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 97179370
tert-butyl N-[2-[4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]propan-2-yl]carbamate
CID 164883715
ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate
CID 156792710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate (CID 153363619) is tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate is Cn1cc(-c2ccn(S(=O)(=O)NC(=O)OC(C)(C)C)c2-c2nnnn2COCC[Si](C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate?
The InChIKey is OXTCNMKKJBDXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8O5SSi/c1-20(2,3)33-19(29)23-34(30,31)28-9-8-16(15-12-21-26(4)13-15)17(28)18-22-24-25-27(18)14-32-10-11-35(5,6)7/h8-9,12-13H,10-11,14H2,1-7H3,(H,23,29).
What are the key properties of tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate?
tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate has a molecular weight of 524.68 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]pyrrol-1-yl]sulfonylcarbamate is sourced from PubChem (CID 153363619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).