1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole

C11H8F3IN2O3 — CID 126579643

IUPAC1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole
SMILESOn1ccc(OCc2c(I)cccc2OC(F)(F)F)n1
InChIInChI=1S/C11H8F3IN2O3/c12-11(13,14)20-9-3-1-2-8(15)7(9)6-19-10-4-5-17(18)16-10/h1-5,18H,6H2
InChIKeyKKOIGZYHICLMCX-UHFFFAOYSA-N
MW400.09 g/mol
LogP3.20
Rot. Bonds4

About 1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole

1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole (PubChem CID 126579643) has the molecular formula C11H8F3IN2O3 and a molecular weight of 400.09 g/mol. Its IUPAC name is 1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole.

Molecular Properties

Compound Name1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole
PubChem CID126579643
Molecular FormulaC11H8F3IN2O3
Molecular Weight400.09 g/mol
Exact Mass399.95
IUPAC Name1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole
SMILESOn1ccc(OCc2c(I)cccc2OC(F)(F)F)n1
InChIInChI=1S/C11H8F3IN2O3/c12-11(13,14)20-9-3-1-2-8(15)7(9)6-19-10-4-5-17(18)16-10/h1-5,18H,6H2
InChIKeyKKOIGZYHICLMCX-UHFFFAOYSA-N
XLogP3.20
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.09
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole?
The IUPAC name of 1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole (CID 126579643) is 1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole.
What is the SMILES notation for 1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole?
The canonical SMILES for 1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole is On1ccc(OCc2c(I)cccc2OC(F)(F)F)n1.
What is the InChIKey of 1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole?
The InChIKey is KKOIGZYHICLMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3IN2O3/c12-11(13,14)20-9-3-1-2-8(15)7(9)6-19-10-4-5-17(18)16-10/h1-5,18H,6H2.
What are the key properties of 1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole?
1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole has a molecular weight of 400.09 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole is sourced from PubChem (CID 126579643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).