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

C21H21N3O6S — CID 16514691

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N3O6S/c1-14-19(20(26)24(23(14)2)16-7-5-4-6-8-16)22-18(25)13-30-21(27)15-9-11-17(12-10-15)31(3,28)29/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyHTUTWCVQPWPIHU-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.68
Rot. Bonds6

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

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 16514691) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID16514691
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N3O6S/c1-14-19(20(26)24(23(14)2)16-7-5-4-6-8-16)22-18(25)13-30-21(27)15-9-11-17(12-10-15)31(3,28)29/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyHTUTWCVQPWPIHU-UHFFFAOYSA-N
XLogP1.68
TPSA116.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2342525
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2715214
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-amino-6-chloropyridine-4-carboxylate
CID 167981649
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate
CID 16528098
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-amino-5-hydroxybenzoate
CID 23761875
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 18292412
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985794
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 2543092
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 8002058
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2363869
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 4844360
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2344933

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 16514691) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate is Cc1c(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is HTUTWCVQPWPIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-14-19(20(26)24(23(14)2)16-7-5-4-6-8-16)22-18(25)13-30-21(27)15-9-11-17(12-10-15)31(3,28)29/h4-12H,13H2,1-3H3,(H,22,25).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 443.48 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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] 4-methylsulfonylbenzoate is sourced from PubChem (CID 16514691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).