5-iodo-1-propan-2-ylpyrazole-4-carbonitrile

C7H8IN3 — CID 58204841

IUPAC5-iodo-1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)n1ncc(C#N)c1I
InChIInChI=1S/C7H8IN3/c1-5(2)11-7(8)6(3-9)4-10-11/h4-5H,1-2H3
InChIKeyUIIWPVJVXSAYFC-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.94
Rot. Bonds1

About 5-iodo-1-propan-2-ylpyrazole-4-carbonitrile

5-iodo-1-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 58204841) has the molecular formula C7H8IN3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 5-iodo-1-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-iodo-1-propan-2-ylpyrazole-4-carbonitrile
PubChem CID58204841
Molecular FormulaC7H8IN3
Molecular Weight261.07 g/mol
Exact Mass260.98
IUPAC Name5-iodo-1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)n1ncc(C#N)c1I
InChIInChI=1S/C7H8IN3/c1-5(2)11-7(8)6(3-9)4-10-11/h4-5H,1-2H3
InChIKeyUIIWPVJVXSAYFC-UHFFFAOYSA-N
XLogP1.94
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.94
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 5-iodo-1-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-iodo-1-propan-2-ylpyrazole-4-carbonitrile (CID 58204841) is 5-iodo-1-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-iodo-1-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-iodo-1-propan-2-ylpyrazole-4-carbonitrile is CC(C)n1ncc(C#N)c1I.
What is the InChIKey of 5-iodo-1-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is UIIWPVJVXSAYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8IN3/c1-5(2)11-7(8)6(3-9)4-10-11/h4-5H,1-2H3.
What are the key properties of 5-iodo-1-propan-2-ylpyrazole-4-carbonitrile?
5-iodo-1-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 261.07 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 58204841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).