4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole

C22H25Cl2F3N4O4S — CID 130205069

About 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole

4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole (PubChem CID 130205069) has the molecular formula C22H25Cl2F3N4O4S and a molecular weight of 569.43 g/mol. Its IUPAC name is 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

• Compound Name: 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole
• PubChem CID: 130205069
• Molecular Formula: C22H25Cl2F3N4O4S
• Molecular Weight: 569.43 g/mol
• Exact Mass: 568.09
• IUPAC Name: 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole
• SMILES: CCc1nn(C)c(COc2c(Cc3ccc(S(C)(=O)=O)c(COCC(F)(F)F)c3Cl)cnn2C)c1Cl
• InChI: InChI=1S/C22H25Cl2F3N4O4S/c1-5-16-20(24)17(30(2)29-16)11-35-21-14(9-28-31(21)3)8-13-6-7-18(36(4,32)33)15(19(13)23)10-34-12-22(25,26)27/h6-7,9H,5,8,10-12H2,1-4H3
• InChIKey: VHUMQUBCLPCUPM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.43
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole?

The IUPAC name of 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole (CID 130205069) is 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole.

What is the SMILES notation for 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole?

The canonical SMILES for 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole is CCc1nn(C)c(COc2c(Cc3ccc(S(C)(=O)=O)c(COCC(F)(F)F)c3Cl)cnn2C)c1Cl.

What is the InChIKey of 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole?

The InChIKey is VHUMQUBCLPCUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2F3N4O4S/c1-5-16-20(24)17(30(2)29-16)11-35-21-14(9-28-31(21)3)8-13-6-7-18(36(4,32)33)15(19(13)23)10-34-12-22(25,26)27/h6-7,9H,5,8,10-12H2,1-4H3.

What are the key properties of 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole?

4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole has a molecular weight of 569.43 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[[4-[[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1-methylpyrazol-5-yl]oxymethyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 130205069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).