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

C23H18BrCl2F3N4OS — CID 89078610

IUPAC2-[5-(4-bromocyclohexa-2,4-dien-1-yl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
SMILESCSc1c(-c2nnc(C3(C(F)(F)F)CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1C1C=CC(Br)=CC1
InChIInChI=1S/C23H18BrCl2F3N4OS/c1-35-19-17(20-30-31-21(34-20)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/h3,5-8,11-12H,2,4,9-10H2,1H3
InChIKeyKYGUUGZUOVYSLW-UHFFFAOYSA-N
MW606.30 g/mol
LogP8.26
Rot. Bonds5

About 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

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 (PubChem CID 89078610) has the molecular formula C23H18BrCl2F3N4OS and a molecular weight of 606.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-(4-bromocyclohexa-2,4-dien-1-yl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
PubChem CID89078610
Molecular FormulaC23H18BrCl2F3N4OS
Molecular Weight606.30 g/mol
Exact Mass603.97
IUPAC Name2-[5-(4-bromocyclohexa-2,4-dien-1-yl)-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
SMILESCSc1c(-c2nnc(C3(C(F)(F)F)CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1C1C=CC(Br)=CC1
InChIInChI=1S/C23H18BrCl2F3N4OS/c1-35-19-17(20-30-31-21(34-20)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/h3,5-8,11-12H,2,4,9-10H2,1H3
InChIKeyKYGUUGZUOVYSLW-UHFFFAOYSA-N
XLogP8.26
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.30
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-ethylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
CID 45256051
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
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-[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-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)-5-ethyl-2-(2-methylphenyl)imidazol-4-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole
CID 162584902
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylsulfanylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
CID 45256246
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
CID 11996193
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylsulfonylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
CID 58361096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1c(-c2nnc(C3(C(F)(F)F)CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1C1C=CC(Br)=CC1.
What is the InChIKey of 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?
The InChIKey is KYGUUGZUOVYSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrCl2F3N4OS/c1-35-19-17(20-30-31-21(34-20)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/h3,5-8,11-12H,2,4,9-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 606.30 g/mol, XLogP of 8.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89078610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).