4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

C13H5Cl3F6N2O3 — CID 19993690

About 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 19993690) has the molecular formula C13H5Cl3F6N2O3 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
• PubChem CID: 19993690
• Molecular Formula: C13H5Cl3F6N2O3
• Molecular Weight: 457.54 g/mol
• Exact Mass: 455.93
• IUPAC Name: 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
• SMILES: O=C(O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1OC(F)(F)C(F)Cl
• InChI: InChI=1S/C13H5Cl3F6N2O3/c14-5-1-4(12(18,19)20)2-6(15)9(5)24-3-7(8(23-24)10(25)26)27-13(21,22)11(16)17/h1-3,11H,(H,25,26)
• InChIKey: SXBQHRUNIOWSIG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?

The IUPAC name of 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (CID 19993690) is 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1OC(F)(F)C(F)Cl.

What is the InChIKey of 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?

The InChIKey is SXBQHRUNIOWSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F6N2O3/c14-5-1-4(12(18,19)20)2-6(15)9(5)24-3-7(8(23-24)10(25)26)27-13(21,22)11(16)17/h1-3,11H,(H,25,26).

What are the key properties of 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?

4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 457.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-1,1,2-trifluoroethoxy)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19993690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).