[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate

C6H5F3N2O2 — CID 174963879

IUPAC[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate
SMILESO=COCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)5-1-4(10-11-5)2-13-3-12/h1,3H,2H2,(H,10,11)
InChIKeyIZUSEXZUEXYGIP-UHFFFAOYSA-N
MW194.11 g/mol
LogP1.10
Rot. Bonds3

About [3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate

[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate (PubChem CID 174963879) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is [3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate.

Molecular Properties

Compound Name[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate
PubChem CID174963879
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate
SMILESO=COCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)5-1-4(10-11-5)2-13-3-12/h1,3H,2H2,(H,10,11)
InChIKeyIZUSEXZUEXYGIP-UHFFFAOYSA-N
XLogP1.10
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate?
The IUPAC name of [3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate (CID 174963879) is [3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate.
What is the SMILES notation for [3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate?
The canonical SMILES for [3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate is O=COCc1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of [3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate?
The InChIKey is IZUSEXZUEXYGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c7-6(8,9)5-1-4(10-11-5)2-13-3-12/h1,3H,2H2,(H,10,11).
What are the key properties of [3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate?
[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate has a molecular weight of 194.11 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl formate is sourced from PubChem (CID 174963879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).