3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline

C20H15Cl3FN5O2 — CID 89219004

About 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline

3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline (PubChem CID 89219004) has the molecular formula C20H15Cl3FN5O2 and a molecular weight of 482.73 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
• PubChem CID: 89219004
• Molecular Formula: C20H15Cl3FN5O2
• Molecular Weight: 482.73 g/mol
• Exact Mass: 481.03
• IUPAC Name: 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
• SMILES: Cc1nn(C)c(Cl)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)o1
• InChI: InChI=1S/C20H15Cl3FN5O2/c1-9-16(19(23)29(2)28-9)20-27-26-15(31-20)5-10-3-4-14(22)18(17(10)24)30-13-7-11(21)6-12(25)8-13/h3-4,6-8H,5,25H2,1-2H3
• InChIKey: BWYUVVLABTZRAW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 91.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?

The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline (CID 89219004) is 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline.

What is the SMILES notation for 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?

The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline is Cc1nn(C)c(Cl)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)o1.

What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?

The InChIKey is BWYUVVLABTZRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3FN5O2/c1-9-16(19(23)29(2)28-9)20-27-26-15(31-20)5-10-3-4-14(22)18(17(10)24)30-13-7-11(21)6-12(25)8-13/h3-4,6-8H,5,25H2,1-2H3.

What are the key properties of 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?

3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline has a molecular weight of 482.73 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline is sourced from PubChem (CID 89219004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).