2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole

C23H16BrCl2F3N4O3S — CID 58361089

IUPAC2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1c(-c2nnc(C3(C(F)(F)F)CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H16BrCl2F3N4O3S/c1-37(34,35)19-17(20-30-31-21(36-20)22(9-2-10-22)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
InChIKeyLRURQJWDBBEAGD-UHFFFAOYSA-N
MW636.28 g/mol
LogP7.05
Rot. Bonds5

About 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole

2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole (PubChem CID 58361089) has the molecular formula C23H16BrCl2F3N4O3S and a molecular weight of 636.28 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
PubChem CID58361089
Molecular FormulaC23H16BrCl2F3N4O3S
Molecular Weight636.28 g/mol
Exact Mass633.95
IUPAC Name2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1c(-c2nnc(C3(C(F)(F)F)CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H16BrCl2F3N4O3S/c1-37(34,35)19-17(20-30-31-21(36-20)22(9-2-10-22)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
InChIKeyLRURQJWDBBEAGD-UHFFFAOYSA-N
XLogP7.05
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.28
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-bromocyclohexa-2,4-dien-1-yl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
CID 89078610
2-[1-(4-chlorophenyl)cyclopropyl]-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-1,3,4-oxadiazole
CID 45255680
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-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-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-oxadiazole
CID 25150039
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole
CID 66844161
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-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
CID 11996193
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole
CID 66844365
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole
CID 66844119

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole (CID 58361089) is 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole is CS(=O)(=O)c1c(-c2nnc(C3(C(F)(F)F)CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole?
The InChIKey is LRURQJWDBBEAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrCl2F3N4O3S/c1-37(34,35)19-17(20-30-31-21(36-20)22(9-2-10-22)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-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole?
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole has a molecular weight of 636.28 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole is sourced from PubChem (CID 58361089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).