1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole

C8H8ClF3N2 — CID 77051866

IUPAC1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cnn(CC=CCCl)c1
InChIInChI=1S/C8H8ClF3N2/c9-3-1-2-4-14-6-7(5-13-14)8(10,11)12/h1-2,5-6H,3-4H2
InChIKeyWGFWMFCJZGFFHN-UHFFFAOYSA-N
MW224.61 g/mol
LogP2.70
Rot. Bonds3

About 1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole

1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole (PubChem CID 77051866) has the molecular formula C8H8ClF3N2 and a molecular weight of 224.61 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole
PubChem CID77051866
Molecular FormulaC8H8ClF3N2
Molecular Weight224.61 g/mol
Exact Mass224.03
IUPAC Name1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cnn(CC=CCCl)c1
InChIInChI=1S/C8H8ClF3N2/c9-3-1-2-4-14-6-7(5-13-14)8(10,11)12/h1-2,5-6H,3-4H2
InChIKeyWGFWMFCJZGFFHN-UHFFFAOYSA-N
XLogP2.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole (CID 77051866) is 1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole is FC(F)(F)c1cnn(CC=CCCl)c1.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is WGFWMFCJZGFFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2/c9-3-1-2-4-14-6-7(5-13-14)8(10,11)12/h1-2,5-6H,3-4H2.
What are the key properties of 1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole?
1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 224.61 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 77051866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).