[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C18H22BrN3O3S — CID 55405137

IUPAC[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OC(C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C18H22BrN3O3S/c1-10-8-14(19)6-7-15(10)26-9-16(23)25-13(4)18(24)20-17-11(2)21-22(5)12(17)3/h6-8,13H,9H2,1-5H3,(H,20,24)
InChIKeyOJGIBTAJKUKHGG-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.77
Rot. Bonds6

About [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 55405137) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID55405137
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OC(C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C18H22BrN3O3S/c1-10-8-14(19)6-7-15(10)26-9-16(23)25-13(4)18(24)20-17-11(2)21-22(5)12(17)3/h6-8,13H,9H2,1-5H3,(H,20,24)
InChIKeyOJGIBTAJKUKHGG-UHFFFAOYSA-N
XLogP3.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenyl)acetate
CID 8935155
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 55404638
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977161
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 8972382
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8888120
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651975
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenylpropanoate
CID 55404984
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 55405117
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8752134
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2-methylphenoxy)propanoate
CID 8750974
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(tetrazol-1-yl)acetate
CID 8881187
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8650159

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 55405137) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OC(C)C(=O)Nc1c(C)nn(C)c1C.
What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is OJGIBTAJKUKHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c1-10-8-14(19)6-7-15(10)26-9-16(23)25-13(4)18(24)20-17-11(2)21-22(5)12(17)3/h6-8,13H,9H2,1-5H3,(H,20,24).
What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 440.36 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 55405137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).