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

C15H18BrN7O2 — CID 5297974

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCCn3ccnc3)n2)c(C)c1Br
InChIInChI=1S/C15H18BrN7O2/c1-10-13(16)11(2)23(20-10)8-12-19-15(25-21-12)14(24)18-4-3-6-22-7-5-17-9-22/h5,7,9H,3-4,6,8H2,1-2H3,(H,18,24)
InChIKeyHABNMUNAWQLJGF-UHFFFAOYSA-N
MW408.26 g/mol
LogP1.71
Rot. Bonds7

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5297974) has the molecular formula C15H18BrN7O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5297974
Molecular FormulaC15H18BrN7O2
Molecular Weight408.26 g/mol
Exact Mass407.07
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCCn3ccnc3)n2)c(C)c1Br
InChIInChI=1S/C15H18BrN7O2/c1-10-13(16)11(2)23(20-10)8-12-19-15(25-21-12)14(24)18-4-3-6-22-7-5-17-9-22/h5,7,9H,3-4,6,8H2,1-2H3,(H,18,24)
InChIKeyHABNMUNAWQLJGF-UHFFFAOYSA-N
XLogP1.71
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide (CID 5297974) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCCn3ccnc3)n2)c(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is HABNMUNAWQLJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN7O2/c1-10-13(16)11(2)23(20-10)8-12-19-15(25-21-12)14(24)18-4-3-6-22-7-5-17-9-22/h5,7,9H,3-4,6,8H2,1-2H3,(H,18,24).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 408.26 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5297974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).