3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione

C8H8IN3O2 — CID 118208568

IUPAC3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione
SMILESO=C1CC(Cn2cc(I)cn2)C(=O)N1
InChIInChI=1S/C8H8IN3O2/c9-6-2-10-12(4-6)3-5-1-7(13)11-8(5)14/h2,4-5H,1,3H2,(H,11,13,14)
InChIKeyBSRSRVYYLTUKAV-UHFFFAOYSA-N
MW305.08 g/mol
LogP0.15
Rot. Bonds2

About 3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione

3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 118208568) has the molecular formula C8H8IN3O2 and a molecular weight of 305.08 g/mol. Its IUPAC name is 3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione
PubChem CID118208568
Molecular FormulaC8H8IN3O2
Molecular Weight305.08 g/mol
Exact Mass304.97
IUPAC Name3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione
SMILESO=C1CC(Cn2cc(I)cn2)C(=O)N1
InChIInChI=1S/C8H8IN3O2/c9-6-2-10-12(4-6)3-5-1-7(13)11-8(5)14/h2,4-5H,1,3H2,(H,11,13,14)
InChIKeyBSRSRVYYLTUKAV-UHFFFAOYSA-N
XLogP0.15
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione (CID 118208568) is 3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione is O=C1CC(Cn2cc(I)cn2)C(=O)N1.
What is the InChIKey of 3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is BSRSRVYYLTUKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN3O2/c9-6-2-10-12(4-6)3-5-1-7(13)11-8(5)14/h2,4-5H,1,3H2,(H,11,13,14).
What are the key properties of 3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 305.08 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 118208568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).