1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone

C13H12F2N2OS — CID 62402715

IUPAC1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc(F)c(F)c2)n(C)n1
InChIInChI=1S/C13H12F2N2OS/c1-8-5-13(17(2)16-8)19-7-12(18)9-3-4-10(14)11(15)6-9/h3-6H,7H2,1-2H3
InChIKeyWOQPUHIUAORBRE-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.98
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone

1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone (PubChem CID 62402715) has the molecular formula C13H12F2N2OS and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone
PubChem CID62402715
Molecular FormulaC13H12F2N2OS
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc(F)c(F)c2)n(C)n1
InChIInChI=1S/C13H12F2N2OS/c1-8-5-13(17(2)16-8)19-7-12(18)9-3-4-10(14)11(15)6-9/h3-6H,7H2,1-2H3
InChIKeyWOQPUHIUAORBRE-UHFFFAOYSA-N
XLogP2.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone (CID 62402715) is 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone is Cc1cc(SCC(=O)c2ccc(F)c(F)c2)n(C)n1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone?
The InChIKey is WOQPUHIUAORBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2OS/c1-8-5-13(17(2)16-8)19-7-12(18)9-3-4-10(14)11(15)6-9/h3-6H,7H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone?
1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone has a molecular weight of 282.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanone is sourced from PubChem (CID 62402715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).