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

C22H22ClF3N4O7S — CID 130205065

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

[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1-methylpyrazole-4-carboxylate (PubChem CID 130205065) has the molecular formula C22H22ClF3N4O7S and a molecular weight of 578.95 g/mol. Its IUPAC name is [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1-methylpyrazole-4-carboxylate
• PubChem CID: 130205065
• Molecular Formula: C22H22ClF3N4O7S
• Molecular Weight: 578.95 g/mol
• Exact Mass: 578.08
• IUPAC Name: [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1-methylpyrazole-4-carboxylate
• SMILES: CCOc1c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)(F)F)c3Cl)cnn2C)cnn1C
• InChI: InChI=1S/C22H22ClF3N4O7S/c1-5-36-19-14(9-28-29(19)2)21(32)37-20-13(8-27-30(20)3)18(31)12-6-7-16(38(4,33)34)15(17(12)23)10-35-11-22(24,25)26/h6-9H,5,10-11H2,1-4H3
• InChIKey: ODIHOLPZUSFOFD-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 131.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.95
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1-methylpyrazole-4-carboxylate (CID 130205065) is [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1-methylpyrazole-4-carboxylate.

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

The canonical SMILES for [4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1-methylpyrazole-4-carboxylate is CCOc1c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)(F)F)c3Cl)cnn2C)cnn1C.

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

The InChIKey is ODIHOLPZUSFOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O7S/c1-5-36-19-14(9-28-29(19)2)21(32)37-20-13(8-27-30(20)3)18(31)12-6-7-16(38(4,33)34)15(17(12)23)10-35-11-22(24,25)26/h6-9H,5,10-11H2,1-4H3.

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

[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1-methylpyrazole-4-carboxylate has a molecular weight of 578.95 g/mol, XLogP of 3.14, 10 rotatable bonds, 0 hydrogen bond donors, and 11 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] 5-ethoxy-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 130205065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).