4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole

C18H8Cl2F7N3O3 — CID 18539805

About 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole

4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 18539805) has the molecular formula C18H8Cl2F7N3O3 and a molecular weight of 518.17 g/mol. Its IUPAC name is 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

• Compound Name: 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
• PubChem CID: 18539805
• Molecular Formula: C18H8Cl2F7N3O3
• Molecular Weight: 518.17 g/mol
• Exact Mass: 516.98
• IUPAC Name: 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
• SMILES: Cn1nc(-c2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)cc2F)c(Cl)c1C(F)(F)F
• InChI: InChI=1S/C18H8Cl2F7N3O3/c1-29-16(18(25,26)27)14(20)15(28-29)8-5-13(9(19)6-10(8)21)33-12-3-2-7(17(22,23)24)4-11(12)30(31)32/h2-6H,1H3
• InChIKey: PCIXOWCNXQGTBU-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 70.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.17
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?

The IUPAC name of 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole (CID 18539805) is 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole.

What is the SMILES notation for 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?

The canonical SMILES for 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole is Cn1nc(-c2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)cc2F)c(Cl)c1C(F)(F)F.

What is the InChIKey of 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?

The InChIKey is PCIXOWCNXQGTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2F7N3O3/c1-29-16(18(25,26)27)14(20)15(28-29)8-5-13(9(19)6-10(8)21)33-12-3-2-7(17(22,23)24)4-11(12)30(31)32/h2-6H,1H3.

What are the key properties of 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?

4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 518.17 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 18539805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).