1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride

C6H4ClF3N2O — CID 87639032

IUPAC1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C6H4ClF3N2O/c7-5(13)4-1-11-12(2-4)3-6(8,9)10/h1-2H,3H2
InChIKeyYMTASZPNDJAOKN-UHFFFAOYSA-N
MW212.56 g/mol
LogP1.82
Rot. Bonds2

About 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride

1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride (PubChem CID 87639032) has the molecular formula C6H4ClF3N2O and a molecular weight of 212.56 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride
PubChem CID87639032
Molecular FormulaC6H4ClF3N2O
Molecular Weight212.56 g/mol
Exact Mass212.00
IUPAC Name1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C6H4ClF3N2O/c7-5(13)4-1-11-12(2-4)3-6(8,9)10/h1-2H,3H2
InChIKeyYMTASZPNDJAOKN-UHFFFAOYSA-N
XLogP1.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.56
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride?
The IUPAC name of 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride (CID 87639032) is 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride is O=C(Cl)c1cnn(CC(F)(F)F)c1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride?
The InChIKey is YMTASZPNDJAOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O/c7-5(13)4-1-11-12(2-4)3-6(8,9)10/h1-2H,3H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride?
1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride has a molecular weight of 212.56 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 87639032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).