5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde

C6H5F3N2O — CID 126744521

IUPAC5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(CC(F)(F)F)[nH]n1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)2-4-1-5(3-12)11-10-4/h1,3H,2H2,(H,10,11)
InChIKeyOPXFNOVWAXAYRA-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.33
Rot. Bonds2

About 5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde

5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde (PubChem CID 126744521) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde
PubChem CID126744521
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(CC(F)(F)F)[nH]n1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)2-4-1-5(3-12)11-10-4/h1,3H,2H2,(H,10,11)
InChIKeyOPXFNOVWAXAYRA-UHFFFAOYSA-N
XLogP1.33
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde (CID 126744521) is 5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde is O=Cc1cc(CC(F)(F)F)[nH]n1.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde?
The InChIKey is OPXFNOVWAXAYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)2-4-1-5(3-12)11-10-4/h1,3H,2H2,(H,10,11).
What are the key properties of 5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde?
5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde has a molecular weight of 178.11 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 126744521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).