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

C22H19Cl3N4O — CID 11995766

IUPAC2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl3N4O/c1-12-18(20-26-27-21(30-20)22(2,3)4)28-29(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3
InChIKeyLLUPQAMJQLNFAN-UHFFFAOYSA-N
MW461.78 g/mol
LogP7.16
Rot. Bonds3

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

2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole (PubChem CID 11995766) has the molecular formula C22H19Cl3N4O and a molecular weight of 461.78 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
PubChem CID11995766
Molecular FormulaC22H19Cl3N4O
Molecular Weight461.78 g/mol
Exact Mass460.06
IUPAC Name2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl3N4O/c1-12-18(20-26-27-21(30-20)22(2,3)4)28-29(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3
InChIKeyLLUPQAMJQLNFAN-UHFFFAOYSA-N
XLogP7.16
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 11995767
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole
CID 11995769
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclohexyl-1,3,4-oxadiazole
CID 11995771
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazole
CID 24762237
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 24810043
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 24810044
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(cyclohexylmethyl)-1,3,4-oxadiazole
CID 24810484
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 24810789
2-Butyl-5-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1h-pyrazol-3-yl)-1,3,4-oxadiazole
CID 24954319
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
CID 24954322
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(pyridin-2-ylmethyl)-1,3,4-oxadiazole
CID 24954323
2-Benzyl-5-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1h-pyrazol-3-yl)-1,3,4-oxadiazole
CID 24954324

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole (CID 11995766) is 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole is Cc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
The InChIKey is LLUPQAMJQLNFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4O/c1-12-18(20-26-27-21(30-20)22(2,3)4)28-29(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3.
What are the key properties of 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?
2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole has a molecular weight of 461.78 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 11995766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).