[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate

C22H21Cl2F3N4O6S — CID 130205071

About [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate

[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 130205071) has the molecular formula C22H21Cl2F3N4O6S and a molecular weight of 597.40 g/mol. Its IUPAC name is [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate
• PubChem CID: 130205071
• Molecular Formula: C22H21Cl2F3N4O6S
• Molecular Weight: 597.40 g/mol
• Exact Mass: 596.05
• IUPAC Name: [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate
• SMILES: CCc1nn(C)c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)(F)F)c3Cl)cnn2C)c1Cl
• InChI: InChI=1S/C22H21Cl2F3N4O6S/c1-5-14-17(24)18(30(2)29-14)21(33)37-20-12(8-28-31(20)3)19(32)11-6-7-15(38(4,34)35)13(16(11)23)9-36-10-22(25,26)27/h6-8H,5,9-10H2,1-4H3
• InChIKey: HXJDXIGXYHGFGP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 122.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.40
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate (CID 130205071) is [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate.

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

The canonical SMILES for [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)(F)F)c3Cl)cnn2C)c1Cl.

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

The InChIKey is HXJDXIGXYHGFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4O6S/c1-5-14-17(24)18(30(2)29-14)21(33)37-20-12(8-28-31(20)3)19(32)11-6-7-15(38(4,34)35)13(16(11)23)9-36-10-22(25,26)27/h6-8H,5,9-10H2,1-4H3.

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

[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 597.40 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 130205071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).