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

C19H18BrClN6O — CID 19540600

IUPAC2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1nn(CCc2nnc(-c3ccc(Cn4cc(Br)cn4)cc3)o2)c(C)c1Cl
InChIInChI=1S/C19H18BrClN6O/c1-12-18(21)13(2)27(25-12)8-7-17-23-24-19(28-17)15-5-3-14(4-6-15)10-26-11-16(20)9-22-26/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyDFPLJJXVIHSVJN-UHFFFAOYSA-N
MW461.75 g/mol
LogP4.45
Rot. Bonds6

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

2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 19540600) has the molecular formula C19H18BrClN6O and a molecular weight of 461.75 g/mol. Its IUPAC name is 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID19540600
Molecular FormulaC19H18BrClN6O
Molecular Weight461.75 g/mol
Exact Mass460.04
IUPAC Name2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1nn(CCc2nnc(-c3ccc(Cn4cc(Br)cn4)cc3)o2)c(C)c1Cl
InChIInChI=1S/C19H18BrClN6O/c1-12-18(21)13(2)27(25-12)8-7-17-23-24-19(28-17)15-5-3-14(4-6-15)10-26-11-16(20)9-22-26/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyDFPLJJXVIHSVJN-UHFFFAOYSA-N
XLogP4.45
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.75
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromo-1-ethylpyrazol-5-yl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19540531
2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 19542109
2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 19542112
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-bromopyrazol-1-yl)ethyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole
CID 19550536
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-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552411
2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole
CID 102089796
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
2-[(4-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazole
CID 19585229
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole (CID 19540600) is 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole is Cc1nn(CCc2nnc(-c3ccc(Cn4cc(Br)cn4)cc3)o2)c(C)c1Cl.
What is the InChIKey of 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is DFPLJJXVIHSVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN6O/c1-12-18(21)13(2)27(25-12)8-7-17-23-24-19(28-17)15-5-3-14(4-6-15)10-26-11-16(20)9-22-26/h3-6,9,11H,7-8,10H2,1-2H3.
What are the key properties of 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 461.75 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19540600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).