5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole

C22H19Cl3N4O — CID 66844239

IUPAC5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole
SMILESCCC(C)c1nc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)no1
InChIInChI=1S/C22H19Cl3N4O/c1-4-12(2)22-26-21(28-30-22)19-13(3)20(14-5-7-15(23)8-6-14)29(27-19)18-10-9-16(24)11-17(18)25/h5-12H,4H2,1-3H3
InChIKeyNWATUUCDLLDUTE-UHFFFAOYSA-N
MW461.78 g/mol
LogP7.37
Rot. Bonds5

About 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole

5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole (PubChem CID 66844239) has the molecular formula C22H19Cl3N4O and a molecular weight of 461.78 g/mol. Its IUPAC name is 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole
PubChem CID66844239
Molecular FormulaC22H19Cl3N4O
Molecular Weight461.78 g/mol
Exact Mass460.06
IUPAC Name5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole
SMILESCCC(C)c1nc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)no1
InChIInChI=1S/C22H19Cl3N4O/c1-4-12(2)22-26-21(28-30-22)19-13(3)20(14-5-7-15(23)8-6-14)29(27-19)18-10-9-16(24)11-17(18)25/h5-12H,4H2,1-3H3
InChIKeyNWATUUCDLLDUTE-UHFFFAOYSA-N
XLogP7.37
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole (CID 66844239) is 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole is CCC(C)c1nc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)no1.
What is the InChIKey of 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is NWATUUCDLLDUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4O/c1-4-12(2)22-26-21(28-30-22)19-13(3)20(14-5-7-15(23)8-6-14)29(27-19)18-10-9-16(24)11-17(18)25/h5-12H,4H2,1-3H3.
What are the key properties of 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole?
5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 461.78 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 66844239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).