3-(4-iodopyrazol-1-yl)cyclopentan-1-one

C8H9IN2O — CID 79642612

IUPAC3-(4-iodopyrazol-1-yl)cyclopentan-1-one
SMILESO=C1CCC(n2cc(I)cn2)C1
InChIInChI=1S/C8H9IN2O/c9-6-4-10-11(5-6)7-1-2-8(12)3-7/h4-5,7H,1-3H2
InChIKeyYDVGZAUGDBWZKW-UHFFFAOYSA-N
MW276.08 g/mol
LogP1.78
Rot. Bonds1

About 3-(4-iodopyrazol-1-yl)cyclopentan-1-one

3-(4-iodopyrazol-1-yl)cyclopentan-1-one (PubChem CID 79642612) has the molecular formula C8H9IN2O and a molecular weight of 276.08 g/mol. Its IUPAC name is 3-(4-iodopyrazol-1-yl)cyclopentan-1-one.

Molecular Properties

Compound Name3-(4-iodopyrazol-1-yl)cyclopentan-1-one
PubChem CID79642612
Molecular FormulaC8H9IN2O
Molecular Weight276.08 g/mol
Exact Mass275.98
IUPAC Name3-(4-iodopyrazol-1-yl)cyclopentan-1-one
SMILESO=C1CCC(n2cc(I)cn2)C1
InChIInChI=1S/C8H9IN2O/c9-6-4-10-11(5-6)7-1-2-8(12)3-7/h4-5,7H,1-3H2
InChIKeyYDVGZAUGDBWZKW-UHFFFAOYSA-N
XLogP1.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-iodopyrazol-1-yl)cyclopentan-1-one?
The IUPAC name of 3-(4-iodopyrazol-1-yl)cyclopentan-1-one (CID 79642612) is 3-(4-iodopyrazol-1-yl)cyclopentan-1-one.
What is the SMILES notation for 3-(4-iodopyrazol-1-yl)cyclopentan-1-one?
The canonical SMILES for 3-(4-iodopyrazol-1-yl)cyclopentan-1-one is O=C1CCC(n2cc(I)cn2)C1.
What is the InChIKey of 3-(4-iodopyrazol-1-yl)cyclopentan-1-one?
The InChIKey is YDVGZAUGDBWZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O/c9-6-4-10-11(5-6)7-1-2-8(12)3-7/h4-5,7H,1-3H2.
What are the key properties of 3-(4-iodopyrazol-1-yl)cyclopentan-1-one?
3-(4-iodopyrazol-1-yl)cyclopentan-1-one has a molecular weight of 276.08 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodopyrazol-1-yl)cyclopentan-1-one is sourced from PubChem (CID 79642612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).