[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

C23H22FN3O4S — CID 55450287

IUPAC[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1NC(C)=O
InChIInChI=1S/C23H22FN3O4S/c1-13-22(14(2)27(26-13)18-8-6-17(24)7-9-18)23(30)31-12-20(29)16-5-10-21(32-4)19(11-16)25-15(3)28/h5-11H,12H2,1-4H3,(H,25,28)
InChIKeyCBNUGIZXMVHDED-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.35
Rot. Bonds7

About [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 55450287) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
PubChem CID55450287
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1NC(C)=O
InChIInChI=1S/C23H22FN3O4S/c1-13-22(14(2)27(26-13)18-8-6-17(24)7-9-18)23(30)31-12-20(29)16-5-10-21(32-4)19(11-16)25-15(3)28/h5-11H,12H2,1-4H3,(H,25,28)
InChIKeyCBNUGIZXMVHDED-UHFFFAOYSA-N
XLogP4.35
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575341
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 27207455
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644815
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 27541125
cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 27540953
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55309626
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 32928867
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 27354846
[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690917
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691024
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 55449479
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 27348164

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (CID 55450287) is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is CSc1ccc(C(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1NC(C)=O.
What is the InChIKey of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is CBNUGIZXMVHDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-13-22(14(2)27(26-13)18-8-6-17(24)7-9-18)23(30)31-12-20(29)16-5-10-21(32-4)19(11-16)25-15(3)28/h5-11H,12H2,1-4H3,(H,25,28).
What are the key properties of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 55450287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).