[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C20H17Cl2N3O3S — CID 46693536

IUPAC[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O3S/c1-12-18(19(22)25(2)24-12)20(27)28-11-17(26)23-15-5-3-4-6-16(15)29-14-9-7-13(21)8-10-14/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyOGCZDJMNOMEPFW-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.98
Rot. Bonds6

About [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 46693536) has the molecular formula C20H17Cl2N3O3S and a molecular weight of 450.35 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID46693536
Molecular FormulaC20H17Cl2N3O3S
Molecular Weight450.35 g/mol
Exact Mass449.04
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O3S/c1-12-18(19(22)25(2)24-12)20(27)28-11-17(26)23-15-5-3-4-6-16(15)29-14-9-7-13(21)8-10-14/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyOGCZDJMNOMEPFW-UHFFFAOYSA-N
XLogP4.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2409752
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639171
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2405189
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2401077
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2398327
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2441428
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19525421
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792983
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 23908442
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4856114
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate
CID 7860058

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 46693536) is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)c(Cl)c1C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is OGCZDJMNOMEPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S/c1-12-18(19(22)25(2)24-12)20(27)28-11-17(26)23-15-5-3-4-6-16(15)29-14-9-7-13(21)8-10-14/h3-10H,11H2,1-2H3,(H,23,26).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 450.35 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 46693536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).