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

C19H23N3O5S — CID 8736719

IUPAC[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H23N3O5S/c1-13-3-5-16(6-4-13)22-17(9-14(2)21-22)20-18(23)11-27-19(24)10-15-7-8-28(25,26)12-15/h3-6,9,15H,7-8,10-12H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyWHMFSNFBZFDRIM-HNNXBMFYSA-N
MW405.48 g/mol
LogP1.80
Rot. Bonds6

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

[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736719) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8736719
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H23N3O5S/c1-13-3-5-16(6-4-13)22-17(9-14(2)21-22)20-18(23)11-27-19(24)10-15-7-8-28(25,26)12-15/h3-6,9,15H,7-8,10-12H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyWHMFSNFBZFDRIM-HNNXBMFYSA-N
XLogP1.80
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405394
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736511
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55999227
methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 8736115
[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-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735355
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970020
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-cyclopentylacetate
CID 7722369
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 9487408
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 55704725

Frequently Asked Questions

What is the IUPAC name of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 8736719) is [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is Cc1ccc(-n2nc(C)cc2NC(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is WHMFSNFBZFDRIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-13-3-5-16(6-4-13)22-17(9-14(2)21-22)20-18(23)11-27-19(24)10-15-7-8-28(25,26)12-15/h3-6,9,15H,7-8,10-12H2,1-2H3,(H,20,23)/t15-/m0/s1.
What are the key properties of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 405.48 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).