[4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate

C5H2F3IN2O2 — CID 90310423

IUPAC[4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate
SMILESO=COc1c(I)cnn1C(F)(F)F
InChIInChI=1S/C5H2F3IN2O2/c6-5(7,8)11-4(13-2-12)3(9)1-10-11/h1-2H
InChIKeyWRJMBANQDDFZMH-UHFFFAOYSA-N
MW305.98 g/mol
LogP1.50
Rot. Bonds2

About [4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate

[4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate (PubChem CID 90310423) has the molecular formula C5H2F3IN2O2 and a molecular weight of 305.98 g/mol. Its IUPAC name is [4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate.

Molecular Properties

Compound Name[4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate
PubChem CID90310423
Molecular FormulaC5H2F3IN2O2
Molecular Weight305.98 g/mol
Exact Mass305.91
IUPAC Name[4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate
SMILESO=COc1c(I)cnn1C(F)(F)F
InChIInChI=1S/C5H2F3IN2O2/c6-5(7,8)11-4(13-2-12)3(9)1-10-11/h1-2H
InChIKeyWRJMBANQDDFZMH-UHFFFAOYSA-N
XLogP1.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.98
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate?
The IUPAC name of [4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate (CID 90310423) is [4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate.
What is the SMILES notation for [4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate?
The canonical SMILES for [4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate is O=COc1c(I)cnn1C(F)(F)F.
What is the InChIKey of [4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate?
The InChIKey is WRJMBANQDDFZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3IN2O2/c6-5(7,8)11-4(13-2-12)3(9)1-10-11/h1-2H.
What are the key properties of [4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate?
[4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate has a molecular weight of 305.98 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-iodo-1-(trifluoromethyl)pyrazol-5-yl] formate is sourced from PubChem (CID 90310423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).