[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate

C20H25N3O5S — CID 55405394

IUPAC[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)CC3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C20H25N3O5S/c1-13-4-6-17(7-5-13)23-15(3)20(14(2)22-23)21-18(24)11-28-19(25)10-16-8-9-29(26,27)12-16/h4-7,16H,8-12H2,1-3H3,(H,21,24)
InChIKeyVMMAXWAUNBXMII-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.10
Rot. Bonds6

About [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 55405394) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID55405394
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)CC3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C20H25N3O5S/c1-13-4-6-17(7-5-13)23-15(3)20(14(2)22-23)21-18(24)11-28-19(25)10-16-8-9-29(26,27)12-16/h4-7,16H,8-12H2,1-3H3,(H,21,24)
InChIKeyVMMAXWAUNBXMII-UHFFFAOYSA-N
XLogP2.10
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate with MolForge

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Related Compounds

[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736719
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717201
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 42981078
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736511
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7847954
trans-[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776608
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40582229
[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735355
[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735965
[2-oxo-2-(4-phenylanilino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405543
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469323

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate (CID 55405394) is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate is Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)CC3CCS(=O)(=O)C3)c2C)cc1.
What is the InChIKey of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is VMMAXWAUNBXMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-13-4-6-17(7-5-13)23-15(3)20(14(2)22-23)21-18(24)11-28-19(25)10-16-8-9-29(26,27)12-16/h4-7,16H,8-12H2,1-3H3,(H,21,24).
What are the key properties of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 419.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 55405394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).