4-iodopyrazole-3,5-dione

C3HIN2O2 — CID 164571594

IUPAC4-iodopyrazole-3,5-dione
SMILESO=C1N=NC(=O)C1I
InChIInChI=1S/C3HIN2O2/c4-1-2(7)5-6-3(1)8/h1H
InChIKeyGMQPGROKIKOIBE-UHFFFAOYSA-N
MW223.96 g/mol
LogP0.31
Rot. Bonds

About 4-iodopyrazole-3,5-dione

4-iodopyrazole-3,5-dione (PubChem CID 164571594) has the molecular formula C3HIN2O2 and a molecular weight of 223.96 g/mol. Its IUPAC name is 4-iodopyrazole-3,5-dione.

Molecular Properties

Compound Name4-iodopyrazole-3,5-dione
PubChem CID164571594
Molecular FormulaC3HIN2O2
Molecular Weight223.96 g/mol
Exact Mass223.91
IUPAC Name4-iodopyrazole-3,5-dione
SMILESO=C1N=NC(=O)C1I
InChIInChI=1S/C3HIN2O2/c4-1-2(7)5-6-3(1)8/h1H
InChIKeyGMQPGROKIKOIBE-UHFFFAOYSA-N
XLogP0.31
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.96
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-phenylpyrazole-3,5-dione
CID 57268798
5-fluoro-3-iodo-3H-pyridin-2-one
CID 75210758
5-imino-4-methylpyrazol-3-one
CID 57240701
3,4-diiodopyrrolidine-2,5-dione
CID 67657284
2-fluoro-2H-1,3,4-thiadiazol-5-one
CID 174841926
4-hydroxy-3,4-dihydropyrazol-5-one
CID 151342510
5-iodooxolan-2-one
CID 89119315
4-(4-propan-2-ylphenyl)pyrazole-3,5-dione
CID 162468857
4-methyl-8aH-phthalazin-1-one
CID 57273587
5-(oxomethylidene)-4-phenylpyrazol-3-one
CID 57090717
2-propan-2-yl-2H-1,3,4-thiadiazol-5-one
CID 170922796
5,6-diiodocyclohexa-2,4-dien-1-one
CID 69235281

Frequently Asked Questions

What is the IUPAC name of 4-iodopyrazole-3,5-dione?
The IUPAC name of 4-iodopyrazole-3,5-dione (CID 164571594) is 4-iodopyrazole-3,5-dione.
What is the SMILES notation for 4-iodopyrazole-3,5-dione?
The canonical SMILES for 4-iodopyrazole-3,5-dione is O=C1N=NC(=O)C1I.
What is the InChIKey of 4-iodopyrazole-3,5-dione?
The InChIKey is GMQPGROKIKOIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HIN2O2/c4-1-2(7)5-6-3(1)8/h1H.
What are the key properties of 4-iodopyrazole-3,5-dione?
4-iodopyrazole-3,5-dione has a molecular weight of 223.96 g/mol, XLogP of 0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodopyrazole-3,5-dione is sourced from PubChem (CID 164571594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).