1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one

C33H37N3O2SSi — CID 173367563

IUPAC1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one
SMILESCn1ccc(C(=O)C2([SiH](C)C)C(=O)N(C(C)(C)C)C2SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C33H37N3O2SSi/c1-31(2,3)36-29(38)33(40(5)6,28(37)27-22-23-35(4)34-27)30(36)39-32(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-23,30,40H,1-6H3
InChIKeyGAWHLCCTKDWMNJ-UHFFFAOYSA-N
MW567.83 g/mol
LogP6.52
Rot. Bonds8

About 1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one

1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one (PubChem CID 173367563) has the molecular formula C33H37N3O2SSi and a molecular weight of 567.83 g/mol. Its IUPAC name is 1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one
PubChem CID173367563
Molecular FormulaC33H37N3O2SSi
Molecular Weight567.83 g/mol
Exact Mass567.24
IUPAC Name1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one
SMILESCn1ccc(C(=O)C2([SiH](C)C)C(=O)N(C(C)(C)C)C2SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C33H37N3O2SSi/c1-31(2,3)36-29(38)33(40(5)6,28(37)27-22-23-35(4)34-27)30(36)39-32(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-23,30,40H,1-6H3
InChIKeyGAWHLCCTKDWMNJ-UHFFFAOYSA-N
XLogP6.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.83
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one
CID 173367524
1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
CID 173367513
1-tert-butyl-3-dimethylsilyl-3-[hydroxy(thiophen-2-yl)methyl]-4-tritylsulfanylazetidin-2-one
CID 173425467
CID 70484206
CID 70484206
(1-methylpyrazol-3-yl)-(2-phenylcyclopropyl)methanone
CID 116517051
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 126440527
1-(1-methylpyrazol-3-yl)-2-phenylbutan-1-one
CID 103133838
2-(4-tert-butyl-2,6-dimethylphenyl)-1-(1-methylpyrazol-3-yl)ethanone
CID 103130364
1-methylpyrazole-3-carboxamide
CID 13464586
1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one
CID 173367604
3-methoxy-3-methyl-1-(1-methylpyrazol-3-yl)butan-1-one
CID 103133867
2-methyl-1-(1-methylpyrazol-3-yl)-2-piperidin-1-ylpropan-1-one
CID 103130444

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one (CID 173367563) is 1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one is Cn1ccc(C(=O)C2([SiH](C)C)C(=O)N(C(C)(C)C)C2SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one?
The InChIKey is GAWHLCCTKDWMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O2SSi/c1-31(2,3)36-29(38)33(40(5)6,28(37)27-22-23-35(4)34-27)30(36)39-32(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-23,30,40H,1-6H3.
What are the key properties of 1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one?
1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one has a molecular weight of 567.83 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-dimethylsilyl-3-(1-methylpyrazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 173367563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).