[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate

C23H25N3O3S — CID 7354810

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(C)c1
InChIInChI=1S/C23H25N3O3S/c1-15-10-11-20(16(2)12-15)30-14-22(28)29-13-21(27)24-23-17(3)25-26(18(23)4)19-8-6-5-7-9-19/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyRSYSVNXYXAPXNE-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.38
Rot. Bonds7

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate (PubChem CID 7354810) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
PubChem CID7354810
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(C)c1
InChIInChI=1S/C23H25N3O3S/c1-15-10-11-20(16(2)12-15)30-14-22(28)29-13-21(27)24-23-17(3)25-26(18(23)4)19-8-6-5-7-9-19/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyRSYSVNXYXAPXNE-UHFFFAOYSA-N
XLogP4.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 24816700
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628856
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 24686135
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2662355
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 30068362
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841671
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528207
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833656
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7847954
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylindol-1-yl)acetate
CID 134405529
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(furan-2-yl)acetate
CID 134405507

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate (CID 7354810) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(C)c1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The InChIKey is RSYSVNXYXAPXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-10-11-20(16(2)12-15)30-14-22(28)29-13-21(27)24-23-17(3)25-26(18(23)4)19-8-6-5-7-9-19/h5-12H,13-14H2,1-4H3,(H,24,27).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate has a molecular weight of 423.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7354810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).