[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate

C22H21ClN2O5S — CID 54515593

IUPAC[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OC(=O)c2ccccc2)c(Cl)c(C)c1S(C)(=O)=O
InChIInChI=1S/C22H21ClN2O5S/c1-12-11-16(18(23)13(2)20(12)31(5,28)29)19(26)17-14(3)24-25(4)21(17)30-22(27)15-9-7-6-8-10-15/h6-11H,1-5H3
InChIKeyYMEZRHAUFIYBBB-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.85
Rot. Bonds5

About [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate

[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate (PubChem CID 54515593) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate.

Molecular Properties

Compound Name[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate
PubChem CID54515593
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OC(=O)c2ccccc2)c(Cl)c(C)c1S(C)(=O)=O
InChIInChI=1S/C22H21ClN2O5S/c1-12-11-16(18(23)13(2)20(12)31(5,28)29)19(26)17-14(3)24-25(4)21(17)30-22(27)15-9-7-6-8-10-15/h6-11H,1-5H3
InChIKeyYMEZRHAUFIYBBB-UHFFFAOYSA-N
XLogP3.85
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate?
The IUPAC name of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate (CID 54515593) is [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate.
What is the SMILES notation for [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate?
The canonical SMILES for [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate is Cc1cc(C(=O)c2c(C)nn(C)c2OC(=O)c2ccccc2)c(Cl)c(C)c1S(C)(=O)=O.
What is the InChIKey of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate?
The InChIKey is YMEZRHAUFIYBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-12-11-16(18(23)13(2)20(12)31(5,28)29)19(26)17-14(3)24-25(4)21(17)30-22(27)15-9-7-6-8-10-15/h6-11H,1-5H3.
What are the key properties of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate?
[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate has a molecular weight of 460.94 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate is sourced from PubChem (CID 54515593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).