4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole

C9H12F3IN2O — CID 79785323

IUPAC4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESCc1nn(CCOCC(F)(F)F)c(C)c1I
InChIInChI=1S/C9H12F3IN2O/c1-6-8(13)7(2)15(14-6)3-4-16-5-9(10,11)12/h3-5H2,1-2H3
InChIKeyNXGQJTOGTUUWIR-UHFFFAOYSA-N
MW348.11 g/mol
LogP2.68
Rot. Bonds4

About 4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole

4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (PubChem CID 79785323) has the molecular formula C9H12F3IN2O and a molecular weight of 348.11 g/mol. Its IUPAC name is 4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.

Molecular Properties

Compound Name4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
PubChem CID79785323
Molecular FormulaC9H12F3IN2O
Molecular Weight348.11 g/mol
Exact Mass347.99
IUPAC Name4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESCc1nn(CCOCC(F)(F)F)c(C)c1I
InChIInChI=1S/C9H12F3IN2O/c1-6-8(13)7(2)15(14-6)3-4-16-5-9(10,11)12/h3-5H2,1-2H3
InChIKeyNXGQJTOGTUUWIR-UHFFFAOYSA-N
XLogP2.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.11
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The IUPAC name of 4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (CID 79785323) is 4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.
What is the SMILES notation for 4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The canonical SMILES for 4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is Cc1nn(CCOCC(F)(F)F)c(C)c1I.
What is the InChIKey of 4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The InChIKey is NXGQJTOGTUUWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3IN2O/c1-6-8(13)7(2)15(14-6)3-4-16-5-9(10,11)12/h3-5H2,1-2H3.
What are the key properties of 4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole has a molecular weight of 348.11 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is sourced from PubChem (CID 79785323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).