1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one

C7H8F2N2OS — CID 129452429

IUPAC1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
SMILESCC(=O)C(F)(F)Sc1cnn(C)c1
InChIInChI=1S/C7H8F2N2OS/c1-5(12)7(8,9)13-6-3-10-11(2)4-6/h3-4H,1-2H3
InChIKeyXPHUPXODIAIFJH-UHFFFAOYSA-N
MW206.22 g/mol
LogP1.69
Rot. Bonds3

About 1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one

1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one (PubChem CID 129452429) has the molecular formula C7H8F2N2OS and a molecular weight of 206.22 g/mol. Its IUPAC name is 1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
PubChem CID129452429
Molecular FormulaC7H8F2N2OS
Molecular Weight206.22 g/mol
Exact Mass206.03
IUPAC Name1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
SMILESCC(=O)C(F)(F)Sc1cnn(C)c1
InChIInChI=1S/C7H8F2N2OS/c1-5(12)7(8,9)13-6-3-10-11(2)4-6/h3-4H,1-2H3
InChIKeyXPHUPXODIAIFJH-UHFFFAOYSA-N
XLogP1.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one?
The IUPAC name of 1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one (CID 129452429) is 1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one?
The canonical SMILES for 1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one is CC(=O)C(F)(F)Sc1cnn(C)c1.
What is the InChIKey of 1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one?
The InChIKey is XPHUPXODIAIFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2OS/c1-5(12)7(8,9)13-6-3-10-11(2)4-6/h3-4H,1-2H3.
What are the key properties of 1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one?
1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one has a molecular weight of 206.22 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one is sourced from PubChem (CID 129452429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).