2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole

C25H24BrClN4O3 — CID 19542401

IUPAC2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(/C=C\c2nnc(CCn3nc(C)c(Cl)c3C)o2)cc1COc1ccc(Br)cc1
InChIInChI=1S/C25H24BrClN4O3/c1-16-25(27)17(2)31(30-16)13-12-24-29-28-23(34-24)11-5-18-4-10-22(32-3)19(14-18)15-33-21-8-6-20(26)7-9-21/h4-11,14H,12-13,15H2,1-3H3/b11-5-
InChIKeyKPXQIVAIGJLTNS-WZUFQYTHSA-N
MW543.85 g/mol
LogP6.30
Rot. Bonds9

About 2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole

2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 19542401) has the molecular formula C25H24BrClN4O3 and a molecular weight of 543.85 g/mol. Its IUPAC name is 2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID19542401
Molecular FormulaC25H24BrClN4O3
Molecular Weight543.85 g/mol
Exact Mass542.07
IUPAC Name2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(/C=C\c2nnc(CCn3nc(C)c(Cl)c3C)o2)cc1COc1ccc(Br)cc1
InChIInChI=1S/C25H24BrClN4O3/c1-16-25(27)17(2)31(30-16)13-12-24-29-28-23(34-24)11-5-18-4-10-22(32-3)19(14-18)15-33-21-8-6-20(26)7-9-21/h4-11,14H,12-13,15H2,1-3H3/b11-5-
InChIKeyKPXQIVAIGJLTNS-WZUFQYTHSA-N
XLogP6.30
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.85
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-1,3,4-oxadiazole
CID 19542447
2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542455
2-(1,3-benzodioxol-5-yl)-5-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazole
CID 19542407
2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole
CID 19542406
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19554886
1-[2-(4-bromophenoxy)ethyl]-4-chloro-3,5-dimethylpyrazole
CID 62129029
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 6024096
2-[(Z)-2-[4-methoxy-3-(phenoxymethyl)phenyl]ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 19542453
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554668
3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 4748250
(Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 11838390
(E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19325962

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 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) is 2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole is COc1ccc(/C=C\c2nnc(CCn3nc(C)c(Cl)c3C)o2)cc1COc1ccc(Br)cc1.
What is the InChIKey of 2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is KPXQIVAIGJLTNS-WZUFQYTHSA-N. The full InChI is InChI=1S/C25H24BrClN4O3/c1-16-25(27)17(2)31(30-16)13-12-24-29-28-23(34-24)11-5-18-4-10-22(32-3)19(14-18)15-33-21-8-6-20(26)7-9-21/h4-11,14H,12-13,15H2,1-3H3/b11-5-.
What are the key properties of 2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 543.85 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]ethenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).