2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole

C22H17Cl2F3N4O2S — CID 70897443

About 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole

2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole (PubChem CID 70897443) has the molecular formula C22H17Cl2F3N4O2S and a molecular weight of 529.37 g/mol. Its IUPAC name is 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
• PubChem CID: 70897443
• Molecular Formula: C22H17Cl2F3N4O2S
• Molecular Weight: 529.37 g/mol
• Exact Mass: 528.04
• IUPAC Name: 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
• SMILES: CS(=O)c1c(-c2nnc(C3(C(F)(F)F)CC3)o2)nn(-c2ccccc2Cl)c1C1C=CC(Cl)=CC1
• InChI: InChI=1S/C22H17Cl2F3N4O2S/c1-34(32)18-16(19-28-29-20(33-19)21(10-11-21)22(25,26)27)30-31(15-5-3-2-4-14(15)24)17(18)12-6-8-13(23)9-7-12/h2-6,8-9,12H,7,10-11H2,1H3
• InChIKey: XXMIOQNBXBODJR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 73.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.37
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole (CID 70897443) is 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole is CS(=O)c1c(-c2nnc(C3(C(F)(F)F)CC3)o2)nn(-c2ccccc2Cl)c1C1C=CC(Cl)=CC1.

What is the InChIKey of 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole?

The InChIKey is XXMIOQNBXBODJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O2S/c1-34(32)18-16(19-28-29-20(33-19)21(10-11-21)22(25,26)27)30-31(15-5-3-2-4-14(15)24)17(18)12-6-8-13(23)9-7-12/h2-6,8-9,12H,7,10-11H2,1H3.

What are the key properties of 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole?

2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole has a molecular weight of 529.37 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chlorocyclohexa-2,4-dien-1-yl)-1-(2-chlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole is sourced from PubChem (CID 70897443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).