1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C21H18ClN5O3 — CID 55384274

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)c3nnc(-c4ccccc4)o3)n2)n1
InChIInChI=1S/C21H18ClN5O3/c1-12-11-13(2)27(26-12)17-10-9-16(22)18(23-17)21(28)29-14(3)19-24-25-20(30-19)15-7-5-4-6-8-15/h4-11,14H,1-3H3
InChIKeyRTTGIOBULHUHIF-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.51
Rot. Bonds5

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55384274) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55384274
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)c3nnc(-c4ccccc4)o3)n2)n1
InChIInChI=1S/C21H18ClN5O3/c1-12-11-13(2)27(26-12)17-10-9-16(22)18(23-17)21(28)29-14(3)19-24-25-20(30-19)15-7-5-4-6-8-15/h4-11,14H,1-3H3
InChIKeyRTTGIOBULHUHIF-UHFFFAOYSA-N
XLogP4.51
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-phenylethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 84601663
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7605230
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305197
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55390571
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 8873119
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8939044
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305206
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305150
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 42894244
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chloro-4-fluorobenzoate
CID 8937352

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55384274) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)c3nnc(-c4ccccc4)o3)n2)n1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is RTTGIOBULHUHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-12-11-13(2)27(26-12)17-10-9-16(22)18(23-17)21(28)29-14(3)19-24-25-20(30-19)15-7-5-4-6-8-15/h4-11,14H,1-3H3.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 423.86 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55384274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).