3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

C22H22N6O3 — CID 55704931

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OCCCc2nc(-c3cccnc3)no2)cnn1-c1ccccn1
InChIInChI=1S/C22H22N6O3/c1-15(2)20-17(14-25-28(20)18-8-3-4-11-24-18)22(29)30-12-6-9-19-26-21(27-31-19)16-7-5-10-23-13-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3
InChIKeyBHZYWPYPIUGICR-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.63
Rot. Bonds8

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 55704931) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID55704931
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OCCCc2nc(-c3cccnc3)no2)cnn1-c1ccccn1
InChIInChI=1S/C22H22N6O3/c1-15(2)20-17(14-25-28(20)18-8-3-4-11-24-18)22(29)30-12-6-9-19-26-21(27-31-19)16-7-5-10-23-13-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3
InChIKeyBHZYWPYPIUGICR-UHFFFAOYSA-N
XLogP3.63
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-chloro-2-hydroxybenzoate
CID 55569305
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-chloro-5-methylsulfonylbenzoate
CID 55488895
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55568413
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(methylamino)-5-nitrobenzoate
CID 55569469
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(pyrimidin-2-ylamino)propanoate
CID 55998602
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55487816
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46458881
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[(2-cyanoacetyl)amino]benzoate
CID 55487736
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55488292
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55487977
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55488353
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55488125

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 55704931) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is CC(C)c1c(C(=O)OCCCc2nc(-c3cccnc3)no2)cnn1-c1ccccn1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is BHZYWPYPIUGICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-15(2)20-17(14-25-28(20)18-8-3-4-11-24-18)22(29)30-12-6-9-19-26-21(27-31-19)16-7-5-10-23-13-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 55704931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).