3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole

C20H19N5O3S — CID 90897981

IUPAC3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole
SMILESCCCn1ncc(-c2nc(-c3cccc(S(C)(=O)=O)c3)no2)c1-c1ccncc1
InChIInChI=1S/C20H19N5O3S/c1-3-11-25-18(14-7-9-21-10-8-14)17(13-22-25)20-23-19(24-28-20)15-5-4-6-16(12-15)29(2,26)27/h4-10,12-13H,3,11H2,1-2H3
InChIKeyDOERMROMWWLSQH-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.48
Rot. Bonds6

About 3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole

3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole (PubChem CID 90897981) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole
PubChem CID90897981
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole
SMILESCCCn1ncc(-c2nc(-c3cccc(S(C)(=O)=O)c3)no2)c1-c1ccncc1
InChIInChI=1S/C20H19N5O3S/c1-3-11-25-18(14-7-9-21-10-8-14)17(13-22-25)20-23-19(24-28-20)15-5-4-6-16(12-15)29(2,26)27/h4-10,12-13H,3,11H2,1-2H3
InChIKeyDOERMROMWWLSQH-UHFFFAOYSA-N
XLogP3.48
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole (CID 90897981) is 3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole is CCCn1ncc(-c2nc(-c3cccc(S(C)(=O)=O)c3)no2)c1-c1ccncc1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is DOERMROMWWLSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-3-11-25-18(14-7-9-21-10-8-14)17(13-22-25)20-23-19(24-28-20)15-5-4-6-16(12-15)29(2,26)27/h4-10,12-13H,3,11H2,1-2H3.
What are the key properties of 3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole?
3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 409.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)-5-(1-propyl-5-pyridin-4-ylpyrazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 90897981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).