1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone

C12H11FN2OS — CID 90337842

IUPAC1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone
SMILESCSc1cc(C(C)=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H11FN2OS/c1-8(16)11-7-12(17-2)14-15(11)10-5-3-9(13)4-6-10/h3-7H,1-2H3
InChIKeyIFACXVWYKFRXOC-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.94
Rot. Bonds3

About 1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone

1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone (PubChem CID 90337842) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone
PubChem CID90337842
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone
SMILESCSc1cc(C(C)=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H11FN2OS/c1-8(16)11-7-12(17-2)14-15(11)10-5-3-9(13)4-6-10/h3-7H,1-2H3
InChIKeyIFACXVWYKFRXOC-UHFFFAOYSA-N
XLogP2.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone (CID 90337842) is 1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone is CSc1cc(C(C)=O)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone?
The InChIKey is IFACXVWYKFRXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-8(16)11-7-12(17-2)14-15(11)10-5-3-9(13)4-6-10/h3-7H,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone?
1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone has a molecular weight of 250.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone is sourced from PubChem (CID 90337842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).