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

C14H15FN2OS — CID 55070774

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one
SMILESCc1cc(SC(C)C(=O)c2ccc(F)cc2)n(C)n1
InChIInChI=1S/C14H15FN2OS/c1-9-8-13(17(3)16-9)19-10(2)14(18)11-4-6-12(15)7-5-11/h4-8,10H,1-3H3
InChIKeyWWMDMXPPKLLJDI-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.23
Rot. Bonds4

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

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one (PubChem CID 55070774) has the molecular formula C14H15FN2OS and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one
PubChem CID55070774
Molecular FormulaC14H15FN2OS
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one
SMILESCc1cc(SC(C)C(=O)c2ccc(F)cc2)n(C)n1
InChIInChI=1S/C14H15FN2OS/c1-9-8-13(17(3)16-9)19-10(2)14(18)11-4-6-12(15)7-5-11/h4-8,10H,1-3H3
InChIKeyWWMDMXPPKLLJDI-UHFFFAOYSA-N
XLogP3.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.23
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)propan-1-one?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one (CID 55070774) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one is Cc1cc(SC(C)C(=O)c2ccc(F)cc2)n(C)n1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
The InChIKey is WWMDMXPPKLLJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS/c1-9-8-13(17(3)16-9)19-10(2)14(18)11-4-6-12(15)7-5-11/h4-8,10H,1-3H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one has a molecular weight of 278.35 g/mol, XLogP of 3.23, 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)propan-1-one is sourced from PubChem (CID 55070774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).