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

C14H13IN8O3 — CID 17084962

IUPAC3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(Cn2cc(I)cn2)no1)c1cnccn1
InChIInChI=1S/C14H13IN8O3/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)
InChIKeyYEJCXUMQYJTEJI-UHFFFAOYSA-N
MW468.22 g/mol
LogP-0.13
Rot. Bonds7

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

3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084962) has the molecular formula C14H13IN8O3 and a molecular weight of 468.22 g/mol. Its IUPAC name is 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084962
Molecular FormulaC14H13IN8O3
Molecular Weight468.22 g/mol
Exact Mass468.02
IUPAC Name3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(Cn2cc(I)cn2)no1)c1cnccn1
InChIInChI=1S/C14H13IN8O3/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)
InChIKeyYEJCXUMQYJTEJI-UHFFFAOYSA-N
XLogP-0.13
TPSA140.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084962) is 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(Cn2cc(I)cn2)no1)c1cnccn1.
What is the InChIKey of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YEJCXUMQYJTEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN8O3/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-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 468.22 g/mol, XLogP of -0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).