5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole

C9H14IN3 — CID 90286678

IUPAC5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(I)cc1C1CNC1
InChIInChI=1S/C9H14IN3/c1-6(2)13-8(3-9(10)12-13)7-4-11-5-7/h3,6-7,11H,4-5H2,1-2H3
InChIKeyYFZSSMNILJEOED-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.76
Rot. Bonds2

About 5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole

5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole (PubChem CID 90286678) has the molecular formula C9H14IN3 and a molecular weight of 291.14 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole
PubChem CID90286678
Molecular FormulaC9H14IN3
Molecular Weight291.14 g/mol
Exact Mass291.02
IUPAC Name5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(I)cc1C1CNC1
InChIInChI=1S/C9H14IN3/c1-6(2)13-8(3-9(10)12-13)7-4-11-5-7/h3,6-7,11H,4-5H2,1-2H3
InChIKeyYFZSSMNILJEOED-UHFFFAOYSA-N
XLogP1.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.76
H-Bond Donors ≤ 51
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-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole?
The IUPAC name of 5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole (CID 90286678) is 5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole?
The canonical SMILES for 5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole is CC(C)n1nc(I)cc1C1CNC1.
What is the InChIKey of 5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole?
The InChIKey is YFZSSMNILJEOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3/c1-6(2)13-8(3-9(10)12-13)7-4-11-5-7/h3,6-7,11H,4-5H2,1-2H3.
What are the key properties of 5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole?
5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole has a molecular weight of 291.14 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-3-iodo-1-propan-2-ylpyrazole is sourced from PubChem (CID 90286678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).