5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

C5H2ClF3N2O — CID 90835535

IUPAC5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H2ClF3N2O/c6-4(12)2-1-10-11-3(2)5(7,8)9/h1H,(H,10,11)
InChIKeyZKLHDMVWHSBKIT-UHFFFAOYSA-N
MW198.53 g/mol
LogP1.81
Rot. Bonds1

About 5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride (PubChem CID 90835535) has the molecular formula C5H2ClF3N2O and a molecular weight of 198.53 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
PubChem CID90835535
Molecular FormulaC5H2ClF3N2O
Molecular Weight198.53 g/mol
Exact Mass197.98
IUPAC Name5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H2ClF3N2O/c6-4(12)2-1-10-11-3(2)5(7,8)9/h1H,(H,10,11)
InChIKeyZKLHDMVWHSBKIT-UHFFFAOYSA-N
XLogP1.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.53
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride?
The IUPAC name of 5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride (CID 90835535) is 5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride?
The canonical SMILES for 5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride is O=C(Cl)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride?
The InChIKey is ZKLHDMVWHSBKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClF3N2O/c6-4(12)2-1-10-11-3(2)5(7,8)9/h1H,(H,10,11).
What are the key properties of 5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride?
5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride has a molecular weight of 198.53 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride is sourced from PubChem (CID 90835535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).