2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole

C23H16Cl3F3N4OS — CID 45256051

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
SMILESCCSc1c(-c2nnc(C3(C(F)(F)F)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16Cl3F3N4OS/c1-2-35-19-17(20-30-31-21(34-20)22(9-10-22)23(27,28)29)32-33(16-8-7-14(25)11-15(16)26)18(19)12-3-5-13(24)6-4-12/h3-8,11H,2,9-10H2,1H3
InChIKeyWTFLCJVTMPYJIW-UHFFFAOYSA-N
MW559.83 g/mol
LogP8.26
Rot. Bonds6

About 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole (PubChem CID 45256051) has the molecular formula C23H16Cl3F3N4OS and a molecular weight of 559.83 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
PubChem CID45256051
Molecular FormulaC23H16Cl3F3N4OS
Molecular Weight559.83 g/mol
Exact Mass558.01
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
SMILESCCSc1c(-c2nnc(C3(C(F)(F)F)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16Cl3F3N4OS/c1-2-35-19-17(20-30-31-21(34-20)22(9-10-22)23(27,28)29)32-33(16-8-7-14(25)11-15(16)26)18(19)12-3-5-13(24)6-4-12/h3-8,11H,2,9-10H2,1H3
InChIKeyWTFLCJVTMPYJIW-UHFFFAOYSA-N
XLogP8.26
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.83
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole (CID 45256051) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole is CCSc1c(-c2nnc(C3(C(F)(F)F)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole?
The InChIKey is WTFLCJVTMPYJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3F3N4OS/c1-2-35-19-17(20-30-31-21(34-20)22(9-10-22)23(27,28)29)32-33(16-8-7-14(25)11-15(16)26)18(19)12-3-5-13(24)6-4-12/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole has a molecular weight of 559.83 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole is sourced from PubChem (CID 45256051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).