3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one

C11H13IN2O2 — CID 90286649

IUPAC3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one
SMILESO=C1CC(n2nc(I)cc2C2CCOC2)C1
InChIInChI=1S/C11H13IN2O2/c12-11-5-10(7-1-2-16-6-7)14(13-11)8-3-9(15)4-8/h5,7-8H,1-4,6H2
InChIKeyGUDCGPSBNUVPAR-UHFFFAOYSA-N
MW332.14 g/mol
LogP1.90
Rot. Bonds2

About 3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one

3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one (PubChem CID 90286649) has the molecular formula C11H13IN2O2 and a molecular weight of 332.14 g/mol. Its IUPAC name is 3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one.

Molecular Properties

Compound Name3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one
PubChem CID90286649
Molecular FormulaC11H13IN2O2
Molecular Weight332.14 g/mol
Exact Mass332.00
IUPAC Name3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one
SMILESO=C1CC(n2nc(I)cc2C2CCOC2)C1
InChIInChI=1S/C11H13IN2O2/c12-11-5-10(7-1-2-16-6-7)14(13-11)8-3-9(15)4-8/h5,7-8H,1-4,6H2
InChIKeyGUDCGPSBNUVPAR-UHFFFAOYSA-N
XLogP1.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one?
The IUPAC name of 3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one (CID 90286649) is 3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one.
What is the SMILES notation for 3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one?
The canonical SMILES for 3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one is O=C1CC(n2nc(I)cc2C2CCOC2)C1.
What is the InChIKey of 3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one?
The InChIKey is GUDCGPSBNUVPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O2/c12-11-5-10(7-1-2-16-6-7)14(13-11)8-3-9(15)4-8/h5,7-8H,1-4,6H2.
What are the key properties of 3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one?
3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one has a molecular weight of 332.14 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-iodo-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one is sourced from PubChem (CID 90286649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).