1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone

C13H13FN2OS — CID 55071204

IUPAC1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cc(C)nn2C)c(F)c1
InChIInChI=1S/C13H13FN2OS/c1-8-6-13(16(3)15-8)18-12-5-4-10(9(2)17)7-11(12)14/h4-7H,1-3H3
InChIKeyRJQHQRRINZELCP-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.22
Rot. Bonds3

About 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone

1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone (PubChem CID 55071204) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone
PubChem CID55071204
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cc(C)nn2C)c(F)c1
InChIInChI=1S/C13H13FN2OS/c1-8-6-13(16(3)15-8)18-12-5-4-10(9(2)17)7-11(12)14/h4-7H,1-3H3
InChIKeyRJQHQRRINZELCP-UHFFFAOYSA-N
XLogP3.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone (CID 55071204) is 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone is CC(=O)c1ccc(Sc2cc(C)nn2C)c(F)c1.
What is the InChIKey of 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone?
The InChIKey is RJQHQRRINZELCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-8-6-13(16(3)15-8)18-12-5-4-10(9(2)17)7-11(12)14/h4-7H,1-3H3.
What are the key properties of 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone?
1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone has a molecular weight of 264.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanone is sourced from PubChem (CID 55071204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).