5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid

C7H5IN4O3 — CID 131049334

IUPAC5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(Cn2cc(I)cn2)n1
InChIInChI=1S/C7H5IN4O3/c8-4-1-9-12(2-4)3-5-10-6(7(13)14)11-15-5/h1-2H,3H2,(H,13,14)
InChIKeyHPXOZQBEZHRIQB-UHFFFAOYSA-N
MW320.05 g/mol
LogP0.62
Rot. Bonds3

About 5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid

5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 131049334) has the molecular formula C7H5IN4O3 and a molecular weight of 320.05 g/mol. Its IUPAC name is 5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID131049334
Molecular FormulaC7H5IN4O3
Molecular Weight320.05 g/mol
Exact Mass319.94
IUPAC Name5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(Cn2cc(I)cn2)n1
InChIInChI=1S/C7H5IN4O3/c8-4-1-9-12(2-4)3-5-10-6(7(13)14)11-15-5/h1-2H,3H2,(H,13,14)
InChIKeyHPXOZQBEZHRIQB-UHFFFAOYSA-N
XLogP0.62
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.05
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112632012
5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295301
4-[(4-iodopyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973992
4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114485641
5-(methylaminomethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 55252728
(2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid
CID 95371185
5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63383194
5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 115079120
2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 5299765
4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid
CID 77075160
4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 114604834
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016

Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid (CID 131049334) is 5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid is O=C(O)c1noc(Cn2cc(I)cn2)n1.
What is the InChIKey of 5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is HPXOZQBEZHRIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IN4O3/c8-4-1-9-12(2-4)3-5-10-6(7(13)14)11-15-5/h1-2H,3H2,(H,13,14).
What are the key properties of 5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid?
5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 320.05 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 131049334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).