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

C13H14BrN7O2 — CID 5299473

IUPAC3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C13H14BrN7O2/c14-10-6-17-21(7-10)8-11-18-13(23-19-11)12(22)16-2-1-4-20-5-3-15-9-20/h3,5-7,9H,1-2,4,8H2,(H,16,22)
InChIKeyXJRXESLJGATFMU-UHFFFAOYSA-N
MW380.21 g/mol
LogP1.09
Rot. Bonds7

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

3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5299473) has the molecular formula C13H14BrN7O2 and a molecular weight of 380.21 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5299473
Molecular FormulaC13H14BrN7O2
Molecular Weight380.21 g/mol
Exact Mass379.04
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C13H14BrN7O2/c14-10-6-17-21(7-10)8-11-18-13(23-19-11)12(22)16-2-1-4-20-5-3-15-9-20/h3,5-7,9H,1-2,4,8H2,(H,16,22)
InChIKeyXJRXESLJGATFMU-UHFFFAOYSA-N
XLogP1.09
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 51.09
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-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide (CID 5299473) is 3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCCCn1ccnc1)c1nc(Cn2cc(Br)cn2)no1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XJRXESLJGATFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN7O2/c14-10-6-17-21(7-10)8-11-18-13(23-19-11)12(22)16-2-1-4-20-5-3-15-9-20/h3,5-7,9H,1-2,4,8H2,(H,16,22).
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 380.21 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5299473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).