2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde

C6H5F3N2O — CID 54019478

IUPAC2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccnn1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)4-11-5(3-12)1-2-10-11/h1-3H,4H2
InChIKeyKXYAOSAEBLIOFO-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.26
Rot. Bonds2

About 2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde

2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde (PubChem CID 54019478) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
PubChem CID54019478
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccnn1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)4-11-5(3-12)1-2-10-11/h1-3H,4H2
InChIKeyKXYAOSAEBLIOFO-UHFFFAOYSA-N
XLogP1.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.26
H-Bond Donors ≤ 50
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 2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The IUPAC name of 2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde (CID 54019478) is 2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde is O=Cc1ccnn1CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The InChIKey is KXYAOSAEBLIOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)4-11-5(3-12)1-2-10-11/h1-3H,4H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde has a molecular weight of 178.11 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 54019478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).