3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide

C12H7ClF3IN2O2 — CID 89079826

IUPAC3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide
SMILESCc1cc(Oc2ccc(Cl)cc2C(F)(F)F)nn1C(=O)I
InChIInChI=1S/C12H7ClF3IN2O2/c1-6-4-10(18-19(6)11(17)20)21-9-3-2-7(13)5-8(9)12(14,15)16/h2-5H,1H3
InChIKeyYSIQVVLSHYSPOC-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.06
Rot. Bonds2

About 3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide

3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide (PubChem CID 89079826) has the molecular formula C12H7ClF3IN2O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide.

Molecular Properties

Compound Name3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide
PubChem CID89079826
Molecular FormulaC12H7ClF3IN2O2
Molecular Weight430.55 g/mol
Exact Mass429.92
IUPAC Name3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide
SMILESCc1cc(Oc2ccc(Cl)cc2C(F)(F)F)nn1C(=O)I
InChIInChI=1S/C12H7ClF3IN2O2/c1-6-4-10(18-19(6)11(17)20)21-9-3-2-7(13)5-8(9)12(14,15)16/h2-5H,1H3
InChIKeyYSIQVVLSHYSPOC-UHFFFAOYSA-N
XLogP5.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide?
The IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide (CID 89079826) is 3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide.
What is the SMILES notation for 3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide?
The canonical SMILES for 3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide is Cc1cc(Oc2ccc(Cl)cc2C(F)(F)F)nn1C(=O)I.
What is the InChIKey of 3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide?
The InChIKey is YSIQVVLSHYSPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3IN2O2/c1-6-4-10(18-19(6)11(17)20)21-9-3-2-7(13)5-8(9)12(14,15)16/h2-5H,1H3.
What are the key properties of 3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide?
3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide has a molecular weight of 430.55 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide is sourced from PubChem (CID 89079826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).