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

C28H19Cl3FN5O2 — CID 69175554

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

3-chloro-5-[6-chloro-3-[[5-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (PubChem CID 69175554) has the molecular formula C28H19Cl3FN5O2 and a molecular weight of 582.85 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-3-[[5-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• PubChem CID: 69175554
• Molecular Formula: C28H19Cl3FN5O2
• Molecular Weight: 582.85 g/mol
• Exact Mass: 581.06
• IUPAC Name: 3-chloro-5-[6-chloro-3-[[5-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• SMILES: Cc1nn(Cc2ccccc2Cl)c(C)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1
• InChI: InChI=1S/C28H19Cl3FN5O2/c1-15-25(16(2)37(36-15)14-19-5-3-4-6-22(19)30)28-35-34-24(39-28)11-18-7-8-23(31)27(26(18)32)38-21-10-17(13-33)9-20(29)12-21/h3-10,12H,11,14H2,1-2H3
• InChIKey: MQBKJYAHSYTSPP-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 89.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.85
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (CID 69175554) is 3-chloro-5-[6-chloro-3-[[5-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

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

The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is Cc1nn(Cc2ccccc2Cl)c(C)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1.

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

The InChIKey is MQBKJYAHSYTSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl3FN5O2/c1-15-25(16(2)37(36-15)14-19-5-3-4-6-22(19)30)28-35-34-24(39-28)11-18-7-8-23(31)27(26(18)32)38-21-10-17(13-33)9-20(29)12-21/h3-10,12H,11,14H2,1-2H3.

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

3-chloro-5-[6-chloro-3-[[5-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile has a molecular weight of 582.85 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-3-[[5-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is sourced from PubChem (CID 69175554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).