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

C22H17Cl3N4O — CID 24954322

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(C3CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl3N4O/c1-12-19(22-27-26-21(30-22)14-3-2-4-14)28-29(18-10-9-16(24)11-17(18)25)20(12)13-5-7-15(23)8-6-13/h5-11,14H,2-4H2,1H3
InChIKeyDUCSIYKICIYVNJ-UHFFFAOYSA-N
MW459.76 g/mol
LogP7.13
Rot. Bonds4

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

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole (PubChem CID 24954322) has the molecular formula C22H17Cl3N4O and a molecular weight of 459.76 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
PubChem CID24954322
Molecular FormulaC22H17Cl3N4O
Molecular Weight459.76 g/mol
Exact Mass458.05
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(C3CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl3N4O/c1-12-19(22-27-26-21(30-22)14-3-2-4-14)28-29(18-10-9-16(24)11-17(18)25)20(12)13-5-7-15(23)8-6-13/h5-11,14H,2-4H2,1H3
InChIKeyDUCSIYKICIYVNJ-UHFFFAOYSA-N
XLogP7.13
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole (CID 24954322) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole is Cc1c(-c2nnc(C3CCC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole?
The InChIKey is DUCSIYKICIYVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4O/c1-12-19(22-27-26-21(30-22)14-3-2-4-14)28-29(18-10-9-16(24)11-17(18)25)20(12)13-5-7-15(23)8-6-13/h5-11,14H,2-4H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole has a molecular weight of 459.76 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole is sourced from PubChem (CID 24954322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).