[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate

C16H19N3O5S — CID 18083220

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C16H19N3O5S/c1-11(2)19-14(8-9-17-19)18-15(20)10-24-16(21)12-6-4-5-7-13(12)25(3,22)23/h4-9,11H,10H2,1-3H3,(H,18,20)
InChIKeyDOKJFZVLKFZVTI-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.66
Rot. Bonds6

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate (PubChem CID 18083220) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate
PubChem CID18083220
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C16H19N3O5S/c1-11(2)19-14(8-9-17-19)18-15(20)10-24-16(21)12-6-4-5-7-13(12)25(3,22)23/h4-9,11H,10H2,1-3H3,(H,18,20)
InChIKeyDOKJFZVLKFZVTI-UHFFFAOYSA-N
XLogP1.66
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
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[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate
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[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-phenylfuran-2-carboxylate
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[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate
CID 18081951
[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18127503
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate
CID 18194519
2-(2-methylsulfonylbenzimidazol-1-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
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2-(2-ethoxyphenoxy)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
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[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 1-benzylpyrazole-4-carboxylate
CID 16619911
[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate (CID 18083220) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate is CC(C)n1nccc1NC(=O)COC(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate?
The InChIKey is DOKJFZVLKFZVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-11(2)19-14(8-9-17-19)18-15(20)10-24-16(21)12-6-4-5-7-13(12)25(3,22)23/h4-9,11H,10H2,1-3H3,(H,18,20).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate has a molecular weight of 365.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18083220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).