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

C23H23ClN2O5S — CID 54458052

IUPAC2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OCC(=O)c2ccccc2)c(Cl)c(C)c1S(C)(=O)=O
InChIInChI=1S/C23H23ClN2O5S/c1-13-11-17(20(24)14(2)22(13)32(5,29)30)21(28)19-15(3)25-26(4)23(19)31-12-18(27)16-9-7-6-8-10-16/h6-11H,12H2,1-5H3
InChIKeyWZPDNOUENJLJIC-UHFFFAOYSA-N
MW474.97 g/mol
LogP3.89
Rot. Bonds7

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

2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 54458052) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
PubChem CID54458052
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Name2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OCC(=O)c2ccccc2)c(Cl)c(C)c1S(C)(=O)=O
InChIInChI=1S/C23H23ClN2O5S/c1-13-11-17(20(24)14(2)22(13)32(5,29)30)21(28)19-15(3)25-26(4)23(19)31-12-18(27)16-9-7-6-8-10-16/h6-11H,12H2,1-5H3
InChIKeyWZPDNOUENJLJIC-UHFFFAOYSA-N
XLogP3.89
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone (CID 54458052) is 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone is Cc1cc(C(=O)c2c(C)nn(C)c2OCC(=O)c2ccccc2)c(Cl)c(C)c1S(C)(=O)=O.
What is the InChIKey of 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The InChIKey is WZPDNOUENJLJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-13-11-17(20(24)14(2)22(13)32(5,29)30)21(28)19-15(3)25-26(4)23(19)31-12-18(27)16-9-7-6-8-10-16/h6-11H,12H2,1-5H3.
What are the key properties of 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 474.97 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 54458052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).