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

C6H4BrF3N2O — CID 172557970

IUPAC5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
SMILESO=Cc1cc(Br)n(CC(F)(F)F)n1
InChIInChI=1S/C6H4BrF3N2O/c7-5-1-4(2-13)11-12(5)3-6(8,9)10/h1-2H,3H2
InChIKeyDZXPBXIPIXNMMR-UHFFFAOYSA-N
MW257.01 g/mol
LogP2.02
Rot. Bonds2

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

5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde (PubChem CID 172557970) has the molecular formula C6H4BrF3N2O and a molecular weight of 257.01 g/mol. Its IUPAC name is 5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
PubChem CID172557970
Molecular FormulaC6H4BrF3N2O
Molecular Weight257.01 g/mol
Exact Mass255.95
IUPAC Name5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
SMILESO=Cc1cc(Br)n(CC(F)(F)F)n1
InChIInChI=1S/C6H4BrF3N2O/c7-5-1-4(2-13)11-12(5)3-6(8,9)10/h1-2H,3H2
InChIKeyDZXPBXIPIXNMMR-UHFFFAOYSA-N
XLogP2.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.01
LogP ≤ 52.02
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 5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The IUPAC name of 5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde (CID 172557970) is 5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde is O=Cc1cc(Br)n(CC(F)(F)F)n1.
What is the InChIKey of 5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The InChIKey is DZXPBXIPIXNMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O/c7-5-1-4(2-13)11-12(5)3-6(8,9)10/h1-2H,3H2.
What are the key properties of 5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde has a molecular weight of 257.01 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 172557970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).