[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C20H16BrN5O3 — CID 46428165

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nc(-c4cccc(Br)c4)no3)cn2)n1
InChIInChI=1S/C20H16BrN5O3/c1-12-8-13(2)26(24-12)17-7-6-15(10-22-17)20(27)28-11-18-23-19(25-29-18)14-4-3-5-16(21)9-14/h3-10H,11H2,1-2H3
InChIKeyDFSRNZQTADSGHW-UHFFFAOYSA-N
MW454.28 g/mol
LogP4.05
Rot. Bonds5

About [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 46428165) has the molecular formula C20H16BrN5O3 and a molecular weight of 454.28 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID46428165
Molecular FormulaC20H16BrN5O3
Molecular Weight454.28 g/mol
Exact Mass453.04
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nc(-c4cccc(Br)c4)no3)cn2)n1
InChIInChI=1S/C20H16BrN5O3/c1-12-8-13(2)26(24-12)17-7-6-15(10-22-17)20(27)28-11-18-23-19(25-29-18)14-4-3-5-16(21)9-14/h3-10H,11H2,1-2H3
InChIKeyDFSRNZQTADSGHW-UHFFFAOYSA-N
XLogP4.05
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55647434
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644722
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562849
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305347
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
(3-chlorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428242
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 27876160
(4-methoxycarbonylphenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704944
[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 3-acetamidonaphthalene-2-carboxylate
CID 33106792
1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55645662

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 46428165) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OCc3nc(-c4cccc(Br)c4)no3)cn2)n1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is DFSRNZQTADSGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O3/c1-12-8-13(2)26(24-12)17-7-6-15(10-22-17)20(27)28-11-18-23-19(25-29-18)14-4-3-5-16(21)9-14/h3-10H,11H2,1-2H3.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 454.28 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 46428165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).