3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole

C11H17IN2O2 — CID 90177810

IUPAC3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole
SMILESCc1cn(CCOC2CCCCO2)nc1I
InChIInChI=1S/C11H17IN2O2/c1-9-8-14(13-11(9)12)5-7-16-10-4-2-3-6-15-10/h8,10H,2-7H2,1H3
InChIKeyDPRWDRGXAWUENF-UHFFFAOYSA-N
MW336.17 g/mol
LogP2.34
Rot. Bonds4

About 3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole

3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole (PubChem CID 90177810) has the molecular formula C11H17IN2O2 and a molecular weight of 336.17 g/mol. Its IUPAC name is 3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole.

Molecular Properties

Compound Name3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole
PubChem CID90177810
Molecular FormulaC11H17IN2O2
Molecular Weight336.17 g/mol
Exact Mass336.03
IUPAC Name3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole
SMILESCc1cn(CCOC2CCCCO2)nc1I
InChIInChI=1S/C11H17IN2O2/c1-9-8-14(13-11(9)12)5-7-16-10-4-2-3-6-15-10/h8,10H,2-7H2,1H3
InChIKeyDPRWDRGXAWUENF-UHFFFAOYSA-N
XLogP2.34
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(oxan-2-yloxy)ethyl]pyrazole?
The IUPAC name of 3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole (CID 90177810) is 3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole.
What is the SMILES notation for 3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole?
The canonical SMILES for 3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole is Cc1cn(CCOC2CCCCO2)nc1I.
What is the InChIKey of 3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole?
The InChIKey is DPRWDRGXAWUENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O2/c1-9-8-14(13-11(9)12)5-7-16-10-4-2-3-6-15-10/h8,10H,2-7H2,1H3.
What are the key properties of 3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole?
3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole has a molecular weight of 336.17 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole is sourced from PubChem (CID 90177810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).