3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide

C14H13BrN8O3 — CID 5311623

IUPAC3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(Cn2cc(Br)cn2)no1)c1cnccn1
InChIInChI=1S/C14H13BrN8O3/c15-9-5-20-23(7-9)8-11-21-14(26-22-11)13(25)19-4-3-18-12(24)10-6-16-1-2-17-10/h1-2,5-7H,3-4,8H2,(H,18,24)(H,19,25)
InChIKeyRWNAWTITGAUCJH-UHFFFAOYSA-N
MW421.22 g/mol
LogP0.03
Rot. Bonds7

About 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5311623) has the molecular formula C14H13BrN8O3 and a molecular weight of 421.22 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5311623
Molecular FormulaC14H13BrN8O3
Molecular Weight421.22 g/mol
Exact Mass420.03
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(Cn2cc(Br)cn2)no1)c1cnccn1
InChIInChI=1S/C14H13BrN8O3/c15-9-5-20-23(7-9)8-11-21-14(26-22-11)13(25)19-4-3-18-12(24)10-6-16-1-2-17-10/h1-2,5-7H,3-4,8H2,(H,18,24)(H,19,25)
InChIKeyRWNAWTITGAUCJH-UHFFFAOYSA-N
XLogP0.03
TPSA140.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 5311623) is 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(Cn2cc(Br)cn2)no1)c1cnccn1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RWNAWTITGAUCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN8O3/c15-9-5-20-23(7-9)8-11-21-14(26-22-11)13(25)19-4-3-18-12(24)10-6-16-1-2-17-10/h1-2,5-7H,3-4,8H2,(H,18,24)(H,19,25).
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 421.22 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5311623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).