3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole

C20H21BrN4O — CID 75286461

IUPAC3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)c1ccc(C2CC(c3nc(-c4ccc(Br)cc4)no3)NN2)cc1
InChIInChI=1S/C20H21BrN4O/c1-12(2)13-3-5-14(6-4-13)17-11-18(24-23-17)20-22-19(25-26-20)15-7-9-16(21)10-8-15/h3-10,12,17-18,23-24H,11H2,1-2H3
InChIKeyZPLRYDLXSJJNMQ-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.90
Rot. Bonds4

About 3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole

3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 75286461) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole
PubChem CID75286461
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)c1ccc(C2CC(c3nc(-c4ccc(Br)cc4)no3)NN2)cc1
InChIInChI=1S/C20H21BrN4O/c1-12(2)13-3-5-14(6-4-13)17-11-18(24-23-17)20-22-19(25-26-20)15-7-9-16(21)10-8-15/h3-10,12,17-18,23-24H,11H2,1-2H3
InChIKeyZPLRYDLXSJJNMQ-UHFFFAOYSA-N
XLogP4.90
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methylphenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole
CID 75286454
(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911113
5-[5-(4-chlorophenyl)pyrazolidin-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 75975200
2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344321
5-[5-(4-ethoxyphenyl)pyrazolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 73221593
5-[5-(2-methylphenyl)pyrazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 75286524
2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524021
5-[5-(2,4-dimethoxyphenyl)pyrazolidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 73452956
5-[5-(3-chlorophenyl)pyrazolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 75975201
3-(4-bromophenyl)-5-(4-propylcyclohexyl)-1,2,4-oxadiazole
CID 3095342
(5R)-5-cyclopropyl-5-methyl-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione
CID 40919348
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66239287

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole (CID 75286461) is 3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole is CC(C)c1ccc(C2CC(c3nc(-c4ccc(Br)cc4)no3)NN2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is ZPLRYDLXSJJNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-12(2)13-3-5-14(6-4-13)17-11-18(24-23-17)20-22-19(25-26-20)15-7-9-16(21)10-8-15/h3-10,12,17-18,23-24H,11H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole?
3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 413.32 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[5-(4-propan-2-ylphenyl)pyrazolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 75286461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).