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

C20H17BrN4O — CID 19324493

IUPAC5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1nn(Cc2cccc(-c3nc(-c4ccccc4)no3)c2)c(C)c1Br
InChIInChI=1S/C20H17BrN4O/c1-13-18(21)14(2)25(23-13)12-15-7-6-10-17(11-15)20-22-19(24-26-20)16-8-4-3-5-9-16/h3-11H,12H2,1-2H3
InChIKeyOMQNRGGDIVAOAJ-UHFFFAOYSA-N
MW409.29 g/mol
LogP5.03
Rot. Bonds4

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

5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 19324493) has the molecular formula C20H17BrN4O and a molecular weight of 409.29 g/mol. Its IUPAC name is 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID19324493
Molecular FormulaC20H17BrN4O
Molecular Weight409.29 g/mol
Exact Mass408.06
IUPAC Name5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1nn(Cc2cccc(-c3nc(-c4ccccc4)no3)c2)c(C)c1Br
InChIInChI=1S/C20H17BrN4O/c1-13-18(21)14(2)25(23-13)12-15-7-6-10-17(11-15)20-22-19(24-26-20)16-8-4-3-5-9-16/h3-11H,12H2,1-2H3
InChIKeyOMQNRGGDIVAOAJ-UHFFFAOYSA-N
XLogP5.03
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole (CID 19324493) is 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole is Cc1nn(Cc2cccc(-c3nc(-c4ccccc4)no3)c2)c(C)c1Br.
What is the InChIKey of 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is OMQNRGGDIVAOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O/c1-13-18(21)14(2)25(23-13)12-15-7-6-10-17(11-15)20-22-19(24-26-20)16-8-4-3-5-9-16/h3-11H,12H2,1-2H3.
What are the key properties of 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole?
5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 409.29 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 19324493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).