2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde

C6H5F3N2O — CID 45157284

IUPAC2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
SMILESO=CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)5-1-2-11(10-5)3-4-12/h1-2,4H,3H2
InChIKeyFVZFAEBVAIXIGI-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.10
Rot. Bonds2

About 2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde

2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (PubChem CID 45157284) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
PubChem CID45157284
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
SMILESO=CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)5-1-2-11(10-5)3-4-12/h1-2,4H,3H2
InChIKeyFVZFAEBVAIXIGI-UHFFFAOYSA-N
XLogP1.10
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 ≤ 51.10
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-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (CID 45157284) is 2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is O=CCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The InChIKey is FVZFAEBVAIXIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)5-1-2-11(10-5)3-4-12/h1-2,4H,3H2.
What are the key properties of 2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde has a molecular weight of 178.11 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is sourced from PubChem (CID 45157284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).