2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone

C22H19BrN4O2S — CID 142316209

IUPAC2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone
SMILESCc1nn(Cc2nnc(SCC(=O)c3ccccc3-c3ccccc3)o2)c(C)c1Br
InChIInChI=1S/C22H19BrN4O2S/c1-14-21(23)15(2)27(26-14)12-20-24-25-22(29-20)30-13-19(28)18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3
InChIKeyAULQZZMLUBVOFE-UHFFFAOYSA-N
MW483.39 g/mol
LogP5.34
Rot. Bonds7

About 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone

2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone (PubChem CID 142316209) has the molecular formula C22H19BrN4O2S and a molecular weight of 483.39 g/mol. Its IUPAC name is 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone
PubChem CID142316209
Molecular FormulaC22H19BrN4O2S
Molecular Weight483.39 g/mol
Exact Mass482.04
IUPAC Name2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone
SMILESCc1nn(Cc2nnc(SCC(=O)c3ccccc3-c3ccccc3)o2)c(C)c1Br
InChIInChI=1S/C22H19BrN4O2S/c1-14-21(23)15(2)27(26-14)12-20-24-25-22(29-20)30-13-19(28)18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3
InChIKeyAULQZZMLUBVOFE-UHFFFAOYSA-N
XLogP5.34
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone (CID 142316209) is 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone is Cc1nn(Cc2nnc(SCC(=O)c3ccccc3-c3ccccc3)o2)c(C)c1Br.
What is the InChIKey of 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone?
The InChIKey is AULQZZMLUBVOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2S/c1-14-21(23)15(2)27(26-14)12-20-24-25-22(29-20)30-13-19(28)18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone?
2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone has a molecular weight of 483.39 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-phenylphenyl)ethanone is sourced from PubChem (CID 142316209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).