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

C28H20Cl4N4O3S — CID 45255680

IUPAC2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole
SMILESCCS(=O)(=O)c1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H20Cl4N4O3S/c1-2-40(37,38)25-23(26-33-34-27(39-26)28(13-14-28)17-5-9-19(30)10-6-17)35-36(22-12-11-20(31)15-21(22)32)24(25)16-3-7-18(29)8-4-16/h3-12,15H,2,13-14H2,1H3
InChIKeyKEKSFSLEAGKRSR-UHFFFAOYSA-N
MW634.37 g/mol
LogP8.08
Rot. Bonds7

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

2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole (PubChem CID 45255680) has the molecular formula C28H20Cl4N4O3S and a molecular weight of 634.37 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole
PubChem CID45255680
Molecular FormulaC28H20Cl4N4O3S
Molecular Weight634.37 g/mol
Exact Mass632.00
IUPAC Name2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole
SMILESCCS(=O)(=O)c1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H20Cl4N4O3S/c1-2-40(37,38)25-23(26-33-34-27(39-26)28(13-14-28)17-5-9-19(30)10-6-17)35-36(22-12-11-20(31)15-21(22)32)24(25)16-3-7-18(29)8-4-16/h3-12,15H,2,13-14H2,1H3
InChIKeyKEKSFSLEAGKRSR-UHFFFAOYSA-N
XLogP8.08
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.37
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-1,3,4-oxadiazole
CID 66844002
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole
CID 66844119
2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-oxadiazole
CID 45485171
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinylpyrazol-3-yl]-5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-oxadiazole
CID 45254652
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole
CID 66844161
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
CID 45256051
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
CID 58361089
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
CID 58361096
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
CID 45486114
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-oxadiazole
CID 25150039
1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione
CID 25149247
2-tert-butyl-5-[5-(4-chlorophenyl)-4-cyclopropyl-1-(2,4-dichlorophenyl)pyrazol-3-yl]-1,3,4-oxadiazole
CID 25149435

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole (CID 45255680) is 2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole is CCS(=O)(=O)c1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole?
The InChIKey is KEKSFSLEAGKRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl4N4O3S/c1-2-40(37,38)25-23(26-33-34-27(39-26)28(13-14-28)17-5-9-19(30)10-6-17)35-36(22-12-11-20(31)15-21(22)32)24(25)16-3-7-18(29)8-4-16/h3-12,15H,2,13-14H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole?
2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole has a molecular weight of 634.37 g/mol, XLogP of 8.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 45255680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).