3-iodo-4-methyl-1-(oxan-4-yl)pyrazole

C9H13IN2O — CID 79787692

IUPAC3-iodo-4-methyl-1-(oxan-4-yl)pyrazole
SMILESCc1cn(C2CCOCC2)nc1I
InChIInChI=1S/C9H13IN2O/c1-7-6-12(11-9(7)10)8-2-4-13-5-3-8/h6,8H,2-5H2,1H3
InChIKeyZXOQSVNGVAWMBW-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.15
Rot. Bonds1

About 3-iodo-4-methyl-1-(oxan-4-yl)pyrazole

3-iodo-4-methyl-1-(oxan-4-yl)pyrazole (PubChem CID 79787692) has the molecular formula C9H13IN2O and a molecular weight of 292.12 g/mol. Its IUPAC name is 3-iodo-4-methyl-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name3-iodo-4-methyl-1-(oxan-4-yl)pyrazole
PubChem CID79787692
Molecular FormulaC9H13IN2O
Molecular Weight292.12 g/mol
Exact Mass292.01
IUPAC Name3-iodo-4-methyl-1-(oxan-4-yl)pyrazole
SMILESCc1cn(C2CCOCC2)nc1I
InChIInChI=1S/C9H13IN2O/c1-7-6-12(11-9(7)10)8-2-4-13-5-3-8/h6,8H,2-5H2,1H3
InChIKeyZXOQSVNGVAWMBW-UHFFFAOYSA-N
XLogP2.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.15
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-iodo-4-methyl-1-(oxan-4-yl)pyrazole?
The IUPAC name of 3-iodo-4-methyl-1-(oxan-4-yl)pyrazole (CID 79787692) is 3-iodo-4-methyl-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 3-iodo-4-methyl-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 3-iodo-4-methyl-1-(oxan-4-yl)pyrazole is Cc1cn(C2CCOCC2)nc1I.
What is the InChIKey of 3-iodo-4-methyl-1-(oxan-4-yl)pyrazole?
The InChIKey is ZXOQSVNGVAWMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O/c1-7-6-12(11-9(7)10)8-2-4-13-5-3-8/h6,8H,2-5H2,1H3.
What are the key properties of 3-iodo-4-methyl-1-(oxan-4-yl)pyrazole?
3-iodo-4-methyl-1-(oxan-4-yl)pyrazole has a molecular weight of 292.12 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 79787692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).