[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C22H22ClN3O4S — CID 4786683

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCc1c(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H22ClN3O4S/c1-15-21(22(29)26(25(15)2)17-6-4-3-5-7-17)24-19(27)14-30-20(28)12-13-31-18-10-8-16(23)9-11-18/h3-11H,12-14H2,1-2H3,(H,24,27)
InChIKeyXISRZDCKGYTQDO-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.80
Rot. Bonds8

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 4786683) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID4786683
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCc1c(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H22ClN3O4S/c1-15-21(22(29)26(25(15)2)17-6-4-3-5-7-17)24-19(27)14-30-20(28)12-13-31-18-10-8-16(23)9-11-18/h3-11H,12-14H2,1-2H3,(H,24,27)
InChIKeyXISRZDCKGYTQDO-UHFFFAOYSA-N
XLogP3.80
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1138769
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 8002058
2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 24574607
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2344933
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139663
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 2257918
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7765561
4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
CID 119261471
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2363869

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 4786683) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is Cc1c(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is XISRZDCKGYTQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-15-21(22(29)26(25(15)2)17-6-4-3-5-7-17)24-19(27)14-30-20(28)12-13-31-18-10-8-16(23)9-11-18/h3-11H,12-14H2,1-2H3,(H,24,27).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 459.96 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 4786683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).