3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole

C11H7ClF4N2 — CID 800359

IUPAC3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole
SMILESFC(F)C(F)(F)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C11H7ClF4N2/c12-7-3-1-6(2-4-7)8-5-9(18-17-8)11(15,16)10(13)14/h1-5,10H,(H,17,18)
InChIKeyAAKQZDCEBUKFHD-UHFFFAOYSA-N
MW278.64 g/mol
LogP4.09
Rot. Bonds3

About 3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole

3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole (PubChem CID 800359) has the molecular formula C11H7ClF4N2 and a molecular weight of 278.64 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole
PubChem CID800359
Molecular FormulaC11H7ClF4N2
Molecular Weight278.64 g/mol
Exact Mass278.02
IUPAC Name3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole
SMILESFC(F)C(F)(F)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C11H7ClF4N2/c12-7-3-1-6(2-4-7)8-5-9(18-17-8)11(15,16)10(13)14/h1-5,10H,(H,17,18)
InChIKeyAAKQZDCEBUKFHD-UHFFFAOYSA-N
XLogP4.09
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole (CID 800359) is 3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole is FC(F)C(F)(F)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
The InChIKey is AAKQZDCEBUKFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF4N2/c12-7-3-1-6(2-4-7)8-5-9(18-17-8)11(15,16)10(13)14/h1-5,10H,(H,17,18).
What are the key properties of 3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole?
3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole has a molecular weight of 278.64 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole is sourced from PubChem (CID 800359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).