[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate

C23H25ClF2N4O7S — CID 134439367

About [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate

[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 134439367) has the molecular formula C23H25ClF2N4O7S and a molecular weight of 574.99 g/mol. Its IUPAC name is [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate
• PubChem CID: 134439367
• Molecular Formula: C23H25ClF2N4O7S
• Molecular Weight: 574.99 g/mol
• Exact Mass: 574.11
• IUPAC Name: [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate
• SMILES: CCOc1c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)F)c3Cl)cnn2C)c(C)nn1C
• InChI: InChI=1S/C23H25ClF2N4O7S/c1-6-36-22-18(12(2)28-30(22)4)23(32)37-21-14(9-27-29(21)3)20(31)13-7-8-16(38(5,33)34)15(19(13)24)10-35-11-17(25)26/h7-9,17H,6,10-11H2,1-5H3
• InChIKey: DNJLSPCGPDGDEB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 131.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.99
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate?

The IUPAC name of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate (CID 134439367) is [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate.

What is the SMILES notation for [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate?

The canonical SMILES for [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate is CCOc1c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)F)c3Cl)cnn2C)c(C)nn1C.

What is the InChIKey of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate?

The InChIKey is DNJLSPCGPDGDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4O7S/c1-6-36-22-18(12(2)28-30(22)4)23(32)37-21-14(9-27-29(21)3)20(31)13-7-8-16(38(5,33)34)15(19(13)24)10-35-11-17(25)26/h7-9,17H,6,10-11H2,1-5H3.

What are the key properties of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate?

[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 574.99 g/mol, XLogP of 3.15, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 5-ethoxy-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134439367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).