2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole

C14H16BrClN6O — CID 19540531

IUPAC2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCCn1ncc(Br)c1-c1nnc(CCn2nc(C)c(Cl)c2C)o1
InChIInChI=1S/C14H16BrClN6O/c1-4-21-13(10(15)7-17-21)14-19-18-11(23-14)5-6-22-9(3)12(16)8(2)20-22/h7H,4-6H2,1-3H3
InChIKeyJJWLWMVAEJSOMB-UHFFFAOYSA-N
MW399.68 g/mol
LogP3.42
Rot. Bonds5

About 2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole

2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 19540531) has the molecular formula C14H16BrClN6O and a molecular weight of 399.68 g/mol. Its IUPAC name is 2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID19540531
Molecular FormulaC14H16BrClN6O
Molecular Weight399.68 g/mol
Exact Mass398.03
IUPAC Name2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCCn1ncc(Br)c1-c1nnc(CCn2nc(C)c(Cl)c2C)o1
InChIInChI=1S/C14H16BrClN6O/c1-4-21-13(10(15)7-17-21)14-19-18-11(23-14)5-6-22-9(3)12(16)8(2)20-22/h7H,4-6H2,1-3H3
InChIKeyJJWLWMVAEJSOMB-UHFFFAOYSA-N
XLogP3.42
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.68
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19540600
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole
CID 19554483
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552411
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-[7-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-1,3,4-oxadiazole
CID 19552852
2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552446
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-1,3,4-oxadiazole
CID 4774036
4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one
CID 114386416
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-oxadiazole
CID 19552430
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 19458493
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]propanamide
CID 19296799
2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542401
5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 19324521

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole (CID 19540531) is 2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole is CCn1ncc(Br)c1-c1nnc(CCn2nc(C)c(Cl)c2C)o1.
What is the InChIKey of 2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is JJWLWMVAEJSOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN6O/c1-4-21-13(10(15)7-17-21)14-19-18-11(23-14)5-6-22-9(3)12(16)8(2)20-22/h7H,4-6H2,1-3H3.
What are the key properties of 2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 399.68 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19540531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).