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

C22H20BrClN4O — CID 66844525

IUPAC2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccccc2Br)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20BrClN4O/c1-13-18(20-25-26-21(29-20)22(2,3)4)27-28(17-8-6-5-7-16(17)23)19(13)14-9-11-15(24)12-10-14/h5-12H,1-4H3
InChIKeyYRHLSYKGKWUPCS-UHFFFAOYSA-N
MW471.79 g/mol
LogP6.61
Rot. Bonds3

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

2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole (PubChem CID 66844525) has the molecular formula C22H20BrClN4O and a molecular weight of 471.79 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole
PubChem CID66844525
Molecular FormulaC22H20BrClN4O
Molecular Weight471.79 g/mol
Exact Mass470.05
IUPAC Name2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccccc2Br)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20BrClN4O/c1-13-18(20-25-26-21(29-20)22(2,3)4)27-28(17-8-6-5-7-16(17)23)19(13)14-9-11-15(24)12-10-14/h5-12H,1-4H3
InChIKeyYRHLSYKGKWUPCS-UHFFFAOYSA-N
XLogP6.61
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.79
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole (CID 66844525) is 2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole is Cc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccccc2Br)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole?
The InChIKey is YRHLSYKGKWUPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O/c1-13-18(20-25-26-21(29-20)22(2,3)4)27-28(17-8-6-5-7-16(17)23)19(13)14-9-11-15(24)12-10-14/h5-12H,1-4H3.
What are the key properties of 2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole?
2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole has a molecular weight of 471.79 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-5-tert-butyl-1,3,4-oxadiazole is sourced from PubChem (CID 66844525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).