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

C22H23ClF2N4O6S — CID 130204784

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

[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate (PubChem CID 130204784) has the molecular formula C22H23ClF2N4O6S and a molecular weight of 544.96 g/mol. Its IUPAC name is [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
• PubChem CID: 130204784
• Molecular Formula: C22H23ClF2N4O6S
• Molecular Weight: 544.96 g/mol
• Exact Mass: 544.10
• IUPAC Name: [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
• SMILES: Cc1nn(C)cc1C(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)F)c2Cl)c(C)nn1C
• InChI: InChI=1S/C22H23ClF2N4O6S/c1-11-14(8-28(3)26-11)22(31)35-21-18(12(2)27-29(21)4)20(30)13-6-7-16(36(5,32)33)15(19(13)23)9-34-10-17(24)25/h6-8,17H,9-10H2,1-5H3
• InChIKey: XRRRISABOWXCPF-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 122.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.96
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate (CID 130204784) is [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate.

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

The canonical SMILES for [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)cc1C(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)F)c2Cl)c(C)nn1C.

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

The InChIKey is XRRRISABOWXCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O6S/c1-11-14(8-28(3)26-11)22(31)35-21-18(12(2)27-29(21)4)20(30)13-6-7-16(36(5,32)33)15(19(13)23)9-34-10-17(24)25/h6-8,17H,9-10H2,1-5H3.

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

[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 544.96 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 130204784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).