2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide

C13H10IN5O3 — CID 19328449

IUPAC2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(-c2noc(-c3[nH]ncc3I)n2)cc1
InChIInChI=1S/C13H10IN5O3/c14-9-5-16-18-11(9)13-17-12(19-22-13)7-1-3-8(4-2-7)21-6-10(15)20/h1-5H,6H2,(H2,15,20)(H,16,18)
InChIKeyMOGCPTXJWBDCQE-UHFFFAOYSA-N
MW411.16 g/mol
LogP1.60
Rot. Bonds5

About 2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide

2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide (PubChem CID 19328449) has the molecular formula C13H10IN5O3 and a molecular weight of 411.16 g/mol. Its IUPAC name is 2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
PubChem CID19328449
Molecular FormulaC13H10IN5O3
Molecular Weight411.16 g/mol
Exact Mass410.98
IUPAC Name2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(-c2noc(-c3[nH]ncc3I)n2)cc1
InChIInChI=1S/C13H10IN5O3/c14-9-5-16-18-11(9)13-17-12(19-22-13)7-1-3-8(4-2-7)21-6-10(15)20/h1-5H,6H2,(H2,15,20)(H,16,18)
InChIKeyMOGCPTXJWBDCQE-UHFFFAOYSA-N
XLogP1.60
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 135577426
2-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328748
2-[4-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328461
3-(4-fluorophenyl)-5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazole
CID 19324652
2-[4-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328496
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328687
2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 19328743
2-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328474
2-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328455
2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19582150
2-[4-[5-(2,3-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328690
2-[4-[5-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328542

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide (CID 19328449) is 2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide is NC(=O)COc1ccc(-c2noc(-c3[nH]ncc3I)n2)cc1.
What is the InChIKey of 2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
The InChIKey is MOGCPTXJWBDCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN5O3/c14-9-5-16-18-11(9)13-17-12(19-22-13)7-1-3-8(4-2-7)21-6-10(15)20/h1-5H,6H2,(H2,15,20)(H,16,18).
What are the key properties of 2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide?
2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide has a molecular weight of 411.16 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-iodo-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide is sourced from PubChem (CID 19328449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).