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

C21H19Cl2F3N4O6S — CID 134431664

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

[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 134431664) has the molecular formula C21H19Cl2F3N4O6S and a molecular weight of 583.37 g/mol. Its IUPAC name is [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-1,3-dimethylpyrazole-5-carboxylate
• PubChem CID: 134431664
• Molecular Formula: C21H19Cl2F3N4O6S
• Molecular Weight: 583.37 g/mol
• Exact Mass: 582.04
• IUPAC Name: [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-1,3-dimethylpyrazole-5-carboxylate
• SMILES: Cc1nn(C)c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)(F)F)c3Cl)cnn2C)c1Cl
• InChI: InChI=1S/C21H19Cl2F3N4O6S/c1-10-15(22)17(29(2)28-10)20(32)36-19-12(7-27-30(19)3)18(31)11-5-6-14(37(4,33)34)13(16(11)23)8-35-9-21(24,25)26/h5-7H,8-9H2,1-4H3
• InChIKey: OKXYAPOASRNRJC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 122.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.37
LogP ≤ 5	3.70
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-1,3-dimethylpyrazole-5-carboxylate?

The IUPAC name of [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-1,3-dimethylpyrazole-5-carboxylate (CID 134431664) is [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-1,3-dimethylpyrazole-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-1,3-dimethylpyrazole-5-carboxylate?

The canonical SMILES for [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-1,3-dimethylpyrazole-5-carboxylate is Cc1nn(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-1,3-dimethylpyrazole-5-carboxylate?

The InChIKey is OKXYAPOASRNRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O6S/c1-10-15(22)17(29(2)28-10)20(32)36-19-12(7-27-30(19)3)18(31)11-5-6-14(37(4,33)34)13(16(11)23)8-35-9-21(24,25)26/h5-7H,8-9H2,1-4H3.

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

[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 4-chloro-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 583.37 g/mol, XLogP of 3.70, 8 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-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 134431664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).