2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole

C17H21BrN4O — CID 4775435

IUPAC2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole
SMILESCc1c(Br)c(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)nn1C
InChIInChI=1S/C17H21BrN4O/c1-9-13(18)14(21-22(9)2)15-19-20-16(23-15)17-6-10-3-11(7-17)5-12(4-10)8-17/h10-12H,3-8H2,1-2H3
InChIKeyKMFFXCSLXGBXNZ-UHFFFAOYSA-N
MW377.29 g/mol
LogP4.01
Rot. Bonds2

About 2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole

2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole (PubChem CID 4775435) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole
PubChem CID4775435
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole
SMILESCc1c(Br)c(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)nn1C
InChIInChI=1S/C17H21BrN4O/c1-9-13(18)14(21-22(9)2)15-19-20-16(23-15)17-6-10-3-11(7-17)5-12(4-10)8-17/h10-12H,3-8H2,1-2H3
InChIKeyKMFFXCSLXGBXNZ-UHFFFAOYSA-N
XLogP4.01
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole (CID 4775435) is 2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole is Cc1c(Br)c(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)nn1C.
What is the InChIKey of 2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole?
The InChIKey is KMFFXCSLXGBXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-9-13(18)14(21-22(9)2)15-19-20-16(23-15)17-6-10-3-11(7-17)5-12(4-10)8-17/h10-12H,3-8H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole?
2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole has a molecular weight of 377.29 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-(4-bromo-1,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 4775435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).