2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole

C15H13BrCl2N4OS — CID 2820709

IUPAC2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)o2)c(C)c1Br
InChIInChI=1S/C15H13BrCl2N4OS/c1-8-14(16)9(2)22(21-8)6-13-19-20-15(23-13)24-7-10-11(17)4-3-5-12(10)18/h3-5H,6-7H2,1-2H3
InChIKeyQODYIQJJAGZKBV-UHFFFAOYSA-N
MW448.17 g/mol
LogP5.29
Rot. Bonds5

About 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 2820709) has the molecular formula C15H13BrCl2N4OS and a molecular weight of 448.17 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID2820709
Molecular FormulaC15H13BrCl2N4OS
Molecular Weight448.17 g/mol
Exact Mass445.94
IUPAC Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)o2)c(C)c1Br
InChIInChI=1S/C15H13BrCl2N4OS/c1-8-14(16)9(2)22(21-8)6-13-19-20-15(23-13)24-7-10-11(17)4-3-5-12(10)18/h3-5H,6-7H2,1-2H3
InChIKeyQODYIQJJAGZKBV-UHFFFAOYSA-N
XLogP5.29
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.17
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 2820709) is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)o2)c(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is QODYIQJJAGZKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N4OS/c1-8-14(16)9(2)22(21-8)6-13-19-20-15(23-13)24-7-10-11(17)4-3-5-12(10)18/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 448.17 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2820709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).