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

C15H14IN7O3 — CID 17084996

IUPAC3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(Cn2cc(I)cn2)no1)c1cccnc1
InChIInChI=1S/C15H14IN7O3/c16-11-7-20-23(8-11)9-12-21-15(26-22-12)14(25)19-5-4-18-13(24)10-2-1-3-17-6-10/h1-3,6-8H,4-5,9H2,(H,18,24)(H,19,25)
InChIKeyCPAOJDRMLTXONK-UHFFFAOYSA-N
MW467.23 g/mol
LogP0.47
Rot. Bonds7

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

3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084996) has the molecular formula C15H14IN7O3 and a molecular weight of 467.23 g/mol. Its IUPAC name is 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084996
Molecular FormulaC15H14IN7O3
Molecular Weight467.23 g/mol
Exact Mass467.02
IUPAC Name3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(Cn2cc(I)cn2)no1)c1cccnc1
InChIInChI=1S/C15H14IN7O3/c16-11-7-20-23(8-11)9-12-21-15(26-22-12)14(25)19-5-4-18-13(24)10-2-1-3-17-6-10/h1-3,6-8H,4-5,9H2,(H,18,24)(H,19,25)
InChIKeyCPAOJDRMLTXONK-UHFFFAOYSA-N
XLogP0.47
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084960
3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084780
N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084961
N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084945
N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084970
N-(3-imidazol-1-ylpropyl)-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5300456
3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085004
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765691
3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17082998
3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16764616
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085205
3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5297003

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084996) is 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(Cn2cc(I)cn2)no1)c1cccnc1.
What is the InChIKey of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is CPAOJDRMLTXONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN7O3/c16-11-7-20-23(8-11)9-12-21-15(26-22-12)14(25)19-5-4-18-13(24)10-2-1-3-17-6-10/h1-3,6-8H,4-5,9H2,(H,18,24)(H,19,25).
What are the key properties of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 467.23 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).