1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone

C12H12N2OS — CID 61385215

IUPAC1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccccc1Sc1cnn(C)c1
InChIInChI=1S/C12H12N2OS/c1-9(15)11-5-3-4-6-12(11)16-10-7-13-14(2)8-10/h3-8H,1-2H3
InChIKeyPOXOORGYXGNLFJ-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.77
Rot. Bonds3

About 1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone

1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone (PubChem CID 61385215) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone
PubChem CID61385215
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccccc1Sc1cnn(C)c1
InChIInChI=1S/C12H12N2OS/c1-9(15)11-5-3-4-6-12(11)16-10-7-13-14(2)8-10/h3-8H,1-2H3
InChIKeyPOXOORGYXGNLFJ-UHFFFAOYSA-N
XLogP2.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone (CID 61385215) is 1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone is CC(=O)c1ccccc1Sc1cnn(C)c1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone?
The InChIKey is POXOORGYXGNLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-9(15)11-5-3-4-6-12(11)16-10-7-13-14(2)8-10/h3-8H,1-2H3.
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone?
1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone has a molecular weight of 232.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanone is sourced from PubChem (CID 61385215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).