1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one

C12H10F2N2OS — CID 159478446

IUPAC1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSC1=NN=C(c2cccc(F)c2F)C1
InChIInChI=1S/C12H10F2N2OS/c1-7(17)6-18-11-5-10(15-16-11)8-3-2-4-9(13)12(8)14/h2-4H,5-6H2,1H3
InChIKeyOUFSZKKIJHCJPP-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.79
Rot. Bonds3

About 1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one

1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one (PubChem CID 159478446) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one
PubChem CID159478446
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSC1=NN=C(c2cccc(F)c2F)C1
InChIInChI=1S/C12H10F2N2OS/c1-7(17)6-18-11-5-10(15-16-11)8-3-2-4-9(13)12(8)14/h2-4H,5-6H2,1H3
InChIKeyOUFSZKKIJHCJPP-UHFFFAOYSA-N
XLogP2.79
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one (CID 159478446) is 1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSC1=NN=C(c2cccc(F)c2F)C1.
What is the InChIKey of 1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is OUFSZKKIJHCJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c1-7(17)6-18-11-5-10(15-16-11)8-3-2-4-9(13)12(8)14/h2-4H,5-6H2,1H3.
What are the key properties of 1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 268.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,3-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 159478446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).