2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium

C15H24BrN6O2+ — CID 7353069

IUPAC2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1nc(Cn2nc(C)c(Br)c2C)no1
InChIInChI=1S/C15H23BrN6O2/c1-5-21(6-2)8-7-17-14(23)15-18-12(20-24-15)9-22-11(4)13(16)10(3)19-22/h5-9H2,1-4H3,(H,17,23)/p+1
InChIKeyIVCBUVHEDJLTLG-UHFFFAOYSA-O
MW400.30 g/mol
LogP0.35
Rot. Bonds8

About 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium

2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium (PubChem CID 7353069) has the molecular formula C15H24BrN6O2+ and a molecular weight of 400.30 g/mol. Its IUPAC name is 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium
PubChem CID7353069
Molecular FormulaC15H24BrN6O2+
Molecular Weight400.30 g/mol
Exact Mass399.11
IUPAC Name2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)c1nc(Cn2nc(C)c(Br)c2C)no1
InChIInChI=1S/C15H23BrN6O2/c1-5-21(6-2)8-7-17-14(23)15-18-12(20-24-15)9-22-11(4)13(16)10(3)19-22/h5-9H2,1-4H3,(H,17,23)/p+1
InChIKeyIVCBUVHEDJLTLG-UHFFFAOYSA-O
XLogP0.35
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085079
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083026
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085082
N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085281
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085127
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085114
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5297983
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084869
N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085210
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082817
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 17082915
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084870

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium?
The IUPAC name of 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium (CID 7353069) is 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium?
The canonical SMILES for 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium is CC[NH+](CC)CCNC(=O)c1nc(Cn2nc(C)c(Br)c2C)no1.
What is the InChIKey of 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium?
The InChIKey is IVCBUVHEDJLTLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23BrN6O2/c1-5-21(6-2)8-7-17-14(23)15-18-12(20-24-15)9-22-11(4)13(16)10(3)19-22/h5-9H2,1-4H3,(H,17,23)/p+1.
What are the key properties of 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium?
2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium has a molecular weight of 400.30 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium is sourced from PubChem (CID 7353069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).