[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C22H22ClN3O5S — CID 2479022

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C22H22ClN3O5S/c1-14-21(15(2)26(25-14)12-16-7-5-4-6-8-16)22(28)31-13-20(27)24-19-11-17(32(3,29)30)9-10-18(19)23/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyPCYWWFUYDCRPLH-UHFFFAOYSA-N
MW475.95 g/mol
LogP3.40
Rot. Bonds7

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

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2479022) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2479022
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C22H22ClN3O5S/c1-14-21(15(2)26(25-14)12-16-7-5-4-6-8-16)22(28)31-13-20(27)24-19-11-17(32(3,29)30)9-10-18(19)23/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyPCYWWFUYDCRPLH-UHFFFAOYSA-N
XLogP3.40
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 2479022) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is PCYWWFUYDCRPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-14-21(15(2)26(25-14)12-16-7-5-4-6-8-16)22(28)31-13-20(27)24-19-11-17(32(3,29)30)9-10-18(19)23/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 475.95 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2479022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).