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

C16H20BrN7O2 — CID 5296567

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCCn3ccnc3C)n2)c(C)c1Br
InChIInChI=1S/C16H20BrN7O2/c1-10-14(17)11(2)24(21-10)9-13-20-16(26-22-13)15(25)19-5-4-7-23-8-6-18-12(23)3/h6,8H,4-5,7,9H2,1-3H3,(H,19,25)
InChIKeyZOTAATPQVUTKRT-UHFFFAOYSA-N
MW422.29 g/mol
LogP2.02
Rot. Bonds7

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5296567) has the molecular formula C16H20BrN7O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5296567
Molecular FormulaC16H20BrN7O2
Molecular Weight422.29 g/mol
Exact Mass421.09
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCCn3ccnc3C)n2)c(C)c1Br
InChIInChI=1S/C16H20BrN7O2/c1-10-14(17)11(2)24(21-10)9-13-20-16(26-22-13)15(25)19-5-4-7-23-8-6-18-12(23)3/h6,8H,4-5,7,9H2,1-3H3,(H,19,25)
InChIKeyZOTAATPQVUTKRT-UHFFFAOYSA-N
XLogP2.02
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 52.02
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-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (CID 5296567) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCCn3ccnc3C)n2)c(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ZOTAATPQVUTKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN7O2/c1-10-14(17)11(2)24(21-10)9-13-20-16(26-22-13)15(25)19-5-4-7-23-8-6-18-12(23)3/h6,8H,4-5,7,9H2,1-3H3,(H,19,25).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 422.29 g/mol, XLogP of 2.02, 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-(2-methylimidazol-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5296567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).