2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one

C13H14N2OS — CID 61384979

IUPAC2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one
SMILESCC(Sc1cnn(C)c1)C(=O)c1ccccc1
InChIInChI=1S/C13H14N2OS/c1-10(17-12-8-14-15(2)9-12)13(16)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyWYDYUGGYVNHMMJ-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.78
Rot. Bonds4

About 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one

2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one (PubChem CID 61384979) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one
PubChem CID61384979
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one
SMILESCC(Sc1cnn(C)c1)C(=O)c1ccccc1
InChIInChI=1S/C13H14N2OS/c1-10(17-12-8-14-15(2)9-12)13(16)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyWYDYUGGYVNHMMJ-UHFFFAOYSA-N
XLogP2.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one?
The IUPAC name of 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one (CID 61384979) is 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one is CC(Sc1cnn(C)c1)C(=O)c1ccccc1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one?
The InChIKey is WYDYUGGYVNHMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-10(17-12-8-14-15(2)9-12)13(16)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one?
2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one has a molecular weight of 246.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 61384979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).