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

C13H13FN2OS — CID 62408602

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone
SMILESCc1cc(SCC(=O)c2ccc(F)cc2)n(C)n1
InChIInChI=1S/C13H13FN2OS/c1-9-7-13(16(2)15-9)18-8-12(17)10-3-5-11(14)6-4-10/h3-7H,8H2,1-2H3
InChIKeyPWMFWEKGDFYSDB-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.84
Rot. Bonds4

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

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone (PubChem CID 62408602) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone
PubChem CID62408602
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone
SMILESCc1cc(SCC(=O)c2ccc(F)cc2)n(C)n1
InChIInChI=1S/C13H13FN2OS/c1-9-7-13(16(2)15-9)18-8-12(17)10-3-5-11(14)6-4-10/h3-7H,8H2,1-2H3
InChIKeyPWMFWEKGDFYSDB-UHFFFAOYSA-N
XLogP2.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone (CID 62408602) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone is Cc1cc(SCC(=O)c2ccc(F)cc2)n(C)n1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The InChIKey is PWMFWEKGDFYSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-9-7-13(16(2)15-9)18-8-12(17)10-3-5-11(14)6-4-10/h3-7H,8H2,1-2H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone has a molecular weight of 264.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 62408602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).