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

C28H23Cl3N4O2 — CID 25149823

IUPAC2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2COc2ccccc2)o1
InChIInChI=1S/C28H23Cl3N4O2/c1-28(2,3)27-33-32-26(37-27)24-21(16-36-20-7-5-4-6-8-20)25(17-9-11-18(29)12-10-17)35(34-24)23-14-13-19(30)15-22(23)31/h4-15H,16H2,1-3H3
InChIKeyJJWYUHQRMNHZAI-UHFFFAOYSA-N
MW553.88 g/mol
LogP8.43
Rot. Bonds6

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

2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole (PubChem CID 25149823) has the molecular formula C28H23Cl3N4O2 and a molecular weight of 553.88 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole
PubChem CID25149823
Molecular FormulaC28H23Cl3N4O2
Molecular Weight553.88 g/mol
Exact Mass552.09
IUPAC Name2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2COc2ccccc2)o1
InChIInChI=1S/C28H23Cl3N4O2/c1-28(2,3)27-33-32-26(37-27)24-21(16-36-20-7-5-4-6-8-20)25(17-9-11-18(29)12-10-17)35(34-24)23-14-13-19(30)15-22(23)31/h4-15H,16H2,1-3H3
InChIKeyJJWYUHQRMNHZAI-UHFFFAOYSA-N
XLogP8.43
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.88
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole (CID 25149823) is 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole is CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2COc2ccccc2)o1.
What is the InChIKey of 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
The InChIKey is JJWYUHQRMNHZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N4O2/c1-28(2,3)27-33-32-26(37-27)24-21(16-36-20-7-5-4-6-8-20)25(17-9-11-18(29)12-10-17)35(34-24)23-14-13-19(30)15-22(23)31/h4-15H,16H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole has a molecular weight of 553.88 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(phenoxymethyl)pyrazol-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 25149823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).