5-iodo-3-methyl-1-(oxan-2-yl)pyrazole

C9H13IN2O — CID 56776945

IUPAC5-iodo-3-methyl-1-(oxan-2-yl)pyrazole
SMILESCc1cc(I)n(C2CCCCO2)n1
InChIInChI=1S/C9H13IN2O/c1-7-6-8(10)12(11-7)9-4-2-3-5-13-9/h6,9H,2-5H2,1H3
InChIKeyGDUHNQSYXPRGHA-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.50
Rot. Bonds1

About 5-iodo-3-methyl-1-(oxan-2-yl)pyrazole

5-iodo-3-methyl-1-(oxan-2-yl)pyrazole (PubChem CID 56776945) has the molecular formula C9H13IN2O and a molecular weight of 292.12 g/mol. Its IUPAC name is 5-iodo-3-methyl-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name5-iodo-3-methyl-1-(oxan-2-yl)pyrazole
PubChem CID56776945
Molecular FormulaC9H13IN2O
Molecular Weight292.12 g/mol
Exact Mass292.01
IUPAC Name5-iodo-3-methyl-1-(oxan-2-yl)pyrazole
SMILESCc1cc(I)n(C2CCCCO2)n1
InChIInChI=1S/C9H13IN2O/c1-7-6-8(10)12(11-7)9-4-2-3-5-13-9/h6,9H,2-5H2,1H3
InChIKeyGDUHNQSYXPRGHA-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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-3-methyl-1-(oxan-2-yl)pyrazole?
The IUPAC name of 5-iodo-3-methyl-1-(oxan-2-yl)pyrazole (CID 56776945) is 5-iodo-3-methyl-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 5-iodo-3-methyl-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 5-iodo-3-methyl-1-(oxan-2-yl)pyrazole is Cc1cc(I)n(C2CCCCO2)n1.
What is the InChIKey of 5-iodo-3-methyl-1-(oxan-2-yl)pyrazole?
The InChIKey is GDUHNQSYXPRGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O/c1-7-6-8(10)12(11-7)9-4-2-3-5-13-9/h6,9H,2-5H2,1H3.
What are the key properties of 5-iodo-3-methyl-1-(oxan-2-yl)pyrazole?
5-iodo-3-methyl-1-(oxan-2-yl)pyrazole has a molecular weight of 292.12 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-methyl-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 56776945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).