2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium

C11H16BrN6O2+ — CID 7343271

IUPAC2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C11H15BrN6O2/c1-17(2)4-3-13-10(19)11-15-9(16-20-11)7-18-6-8(12)5-14-18/h5-6H,3-4,7H2,1-2H3,(H,13,19)/p+1
InChIKeyOHPQRQLVHDETSV-UHFFFAOYSA-O
MW344.19 g/mol
LogP-1.05
Rot. Bonds6

About 2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium

2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium (PubChem CID 7343271) has the molecular formula C11H16BrN6O2+ and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium
PubChem CID7343271
Molecular FormulaC11H16BrN6O2+
Molecular Weight344.19 g/mol
Exact Mass343.05
IUPAC Name2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C11H15BrN6O2/c1-17(2)4-3-13-10(19)11-15-9(16-20-11)7-18-6-8(12)5-14-18/h5-6H,3-4,7H2,1-2H3,(H,13,19)/p+1
InChIKeyOHPQRQLVHDETSV-UHFFFAOYSA-O
XLogP-1.05
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium (CID 7343271) is 2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium is C[NH+](C)CCNC(=O)c1nc(Cn2cc(Br)cn2)no1.
What is the InChIKey of 2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium?
The InChIKey is OHPQRQLVHDETSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15BrN6O2/c1-17(2)4-3-13-10(19)11-15-9(16-20-11)7-18-6-8(12)5-14-18/h5-6H,3-4,7H2,1-2H3,(H,13,19)/p+1.
What are the key properties of 2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium?
2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium has a molecular weight of 344.19 g/mol, XLogP of -1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7343271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).