[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate

C17H17BrN4O3 — CID 55562849

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCc2nc(-c3cccc(Br)c3)no2)n1
InChIInChI=1S/C17H17BrN4O3/c1-11-8-12(2)22(20-11)7-6-16(23)24-10-15-19-17(21-25-15)13-4-3-5-14(18)9-13/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyYQYAJQSCRTVYAX-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.45
Rot. Bonds6

About [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55562849) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55562849
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCc2nc(-c3cccc(Br)c3)no2)n1
InChIInChI=1S/C17H17BrN4O3/c1-11-8-12(2)22(20-11)7-6-16(23)24-10-15-19-17(21-25-15)13-4-3-5-14(18)9-13/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyYQYAJQSCRTVYAX-UHFFFAOYSA-N
XLogP3.45
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428165
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate
CID 55734481
3-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 136562024
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-phenylcyclopropane-1-carboxylate
CID 8641401
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55401391
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343797
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate
CID 46608364
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16565180
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175092
3-(3-bromophenyl)-5-[(2,3-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895288

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55562849) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)OCc2nc(-c3cccc(Br)c3)no2)n1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is YQYAJQSCRTVYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-11-8-12(2)22(20-11)7-6-16(23)24-10-15-19-17(21-25-15)13-4-3-5-14(18)9-13/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 405.25 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55562849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).