4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine

C24H16ClF8N5O2 — CID 167421518

About 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine

4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 167421518) has the molecular formula C24H16ClF8N5O2 and a molecular weight of 593.86 g/mol. Its IUPAC name is 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine
• PubChem CID: 167421518
• Molecular Formula: C24H16ClF8N5O2
• Molecular Weight: 593.86 g/mol
• Exact Mass: 593.09
• IUPAC Name: 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine
• SMILES: [O-][n+]1cc(-c2c(C(F)F)ccc(Cl)c2F)ccc1C(CCOC(F)F)n1cc(-c2ccnc(C(F)(F)F)n2)cn1
• InChI: InChI=1S/C24H16ClF8N5O2/c25-15-3-2-14(21(27)28)19(20(15)26)12-1-4-18(38(39)11-12)17(6-8-40-23(29)30)37-10-13(9-35-37)16-5-7-34-22(36-16)24(31,32)33/h1-5,7,9-11,17,21,23H,6,8H2
• InChIKey: DNPRZLRIASGACZ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 79.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.86
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine?

The IUPAC name of 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine (CID 167421518) is 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine?

The canonical SMILES for 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine is [O-][n+]1cc(-c2c(C(F)F)ccc(Cl)c2F)ccc1C(CCOC(F)F)n1cc(-c2ccnc(C(F)(F)F)n2)cn1.

What is the InChIKey of 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine?

The InChIKey is DNPRZLRIASGACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF8N5O2/c25-15-3-2-14(21(27)28)19(20(15)26)12-1-4-18(38(39)11-12)17(6-8-40-23(29)30)37-10-13(9-35-37)16-5-7-34-22(36-16)24(31,32)33/h1-5,7,9-11,17,21,23H,6,8H2.

What are the key properties of 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine?

4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 593.86 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 167421518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).