1-(trifluoromethyl)pyrazole-4-carbonyl chloride

C5H2ClF3N2O — CID 91582943

IUPAC1-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cnn(C(F)(F)F)c1
InChIInChI=1S/C5H2ClF3N2O/c6-4(12)3-1-10-11(2-3)5(7,8)9/h1-2H
InChIKeyJTAQUHXCVHCCRC-UHFFFAOYSA-N
MW198.53 g/mol
LogP1.74
Rot. Bonds1

About 1-(trifluoromethyl)pyrazole-4-carbonyl chloride

1-(trifluoromethyl)pyrazole-4-carbonyl chloride (PubChem CID 91582943) has the molecular formula C5H2ClF3N2O and a molecular weight of 198.53 g/mol. Its IUPAC name is 1-(trifluoromethyl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-(trifluoromethyl)pyrazole-4-carbonyl chloride
PubChem CID91582943
Molecular FormulaC5H2ClF3N2O
Molecular Weight198.53 g/mol
Exact Mass197.98
IUPAC Name1-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cnn(C(F)(F)F)c1
InChIInChI=1S/C5H2ClF3N2O/c6-4(12)3-1-10-11(2-3)5(7,8)9/h1-2H
InChIKeyJTAQUHXCVHCCRC-UHFFFAOYSA-N
XLogP1.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.53
LogP ≤ 51.74
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-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The IUPAC name of 1-(trifluoromethyl)pyrazole-4-carbonyl chloride (CID 91582943) is 1-(trifluoromethyl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 1-(trifluoromethyl)pyrazole-4-carbonyl chloride is O=C(Cl)c1cnn(C(F)(F)F)c1.
What is the InChIKey of 1-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The InChIKey is JTAQUHXCVHCCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClF3N2O/c6-4(12)3-1-10-11(2-3)5(7,8)9/h1-2H.
What are the key properties of 1-(trifluoromethyl)pyrazole-4-carbonyl chloride?
1-(trifluoromethyl)pyrazole-4-carbonyl chloride has a molecular weight of 198.53 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 91582943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).