3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole

C14H20I2N6 — CID 160910327

IUPAC3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole
SMILESCn1nc(C2CNC2)cc1I.Cn1nc(I)cc1C1CNC1
InChIInChI=1S/2C7H10IN3/c1-11-6(2-7(8)10-11)5-3-9-4-5;1-11-7(8)2-6(10-11)5-3-9-4-5/h2*2,5,9H,3-4H2,1H3
InChIKeySQROTOLECGZBEV-UHFFFAOYSA-N
MW526.16 g/mol
LogP1.42
Rot. Bonds2

About 3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole

3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole (PubChem CID 160910327) has the molecular formula C14H20I2N6 and a molecular weight of 526.16 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole.

Molecular Properties

Compound Name3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole
PubChem CID160910327
Molecular FormulaC14H20I2N6
Molecular Weight526.16 g/mol
Exact Mass525.98
IUPAC Name3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole
SMILESCn1nc(C2CNC2)cc1I.Cn1nc(I)cc1C1CNC1
InChIInChI=1S/2C7H10IN3/c1-11-6(2-7(8)10-11)5-3-9-4-5;1-11-7(8)2-6(10-11)5-3-9-4-5/h2*2,5,9H,3-4H2,1H3
InChIKeySQROTOLECGZBEV-UHFFFAOYSA-N
XLogP1.42
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.16
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole?
The IUPAC name of 3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole (CID 160910327) is 3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole.
What is the SMILES notation for 3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole?
The canonical SMILES for 3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole is Cn1nc(C2CNC2)cc1I.Cn1nc(I)cc1C1CNC1.
What is the InChIKey of 3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole?
The InChIKey is SQROTOLECGZBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10IN3/c1-11-6(2-7(8)10-11)5-3-9-4-5;1-11-7(8)2-6(10-11)5-3-9-4-5/h2*2,5,9H,3-4H2,1H3.
What are the key properties of 3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole?
3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole has a molecular weight of 526.16 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole is sourced from PubChem (CID 160910327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).