3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide

C16H17BrN6O2 — CID 5299452

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCc3ccccn3)n2)c(C)c1Br
InChIInChI=1S/C16H17BrN6O2/c1-10-14(17)11(2)23(21-10)9-13-20-16(25-22-13)15(24)19-8-6-12-5-3-4-7-18-12/h3-5,7H,6,8-9H2,1-2H3,(H,19,24)
InChIKeyXLKLYLJBWUMMCO-UHFFFAOYSA-N
MW405.26 g/mol
LogP2.06
Rot. Bonds6

About 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5299452) has the molecular formula C16H17BrN6O2 and a molecular weight of 405.26 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5299452
Molecular FormulaC16H17BrN6O2
Molecular Weight405.26 g/mol
Exact Mass404.06
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCc3ccccn3)n2)c(C)c1Br
InChIInChI=1S/C16H17BrN6O2/c1-10-14(17)11(2)23(21-10)9-13-20-16(25-22-13)15(24)19-8-6-12-5-3-4-7-18-12/h3-5,7H,6,8-9H2,1-2H3,(H,19,24)
InChIKeyXLKLYLJBWUMMCO-UHFFFAOYSA-N
XLogP2.06
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide (CID 5299452) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCc3ccccn3)n2)c(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XLKLYLJBWUMMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O2/c1-10-14(17)11(2)23(21-10)9-13-20-16(25-22-13)15(24)19-8-6-12-5-3-4-7-18-12/h3-5,7H,6,8-9H2,1-2H3,(H,19,24).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 405.26 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5299452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).