1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one

C9H14N2OS — CID 62691716

IUPAC1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
SMILESCCn1cc(CC(=O)CSC)cn1
InChIInChI=1S/C9H14N2OS/c1-3-11-6-8(5-10-11)4-9(12)7-13-2/h5-6H,3-4,7H2,1-2H3
InChIKeyLKLHXQWZIUULHW-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.38
Rot. Bonds5

About 1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one

1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one (PubChem CID 62691716) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
PubChem CID62691716
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
SMILESCCn1cc(CC(=O)CSC)cn1
InChIInChI=1S/C9H14N2OS/c1-3-11-6-8(5-10-11)4-9(12)7-13-2/h5-6H,3-4,7H2,1-2H3
InChIKeyLKLHXQWZIUULHW-UHFFFAOYSA-N
XLogP1.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420
1-(ethylamino)-3-(1-ethylpyrazol-4-yl)propan-2-one
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1-(cyclopropylamino)-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 116555221
1-(butan-2-ylamino)-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 116556301
1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103213962
1-(1-ethylpyrazol-4-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591662
1-(1-ethylpyrazol-4-yl)-4-phenoxybutan-2-one
CID 62125896
N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methylpropyl)-2-methylsulfanylacetamide
CID 91762094
1-(1-aminocyclopropyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 116576739
1-(1-ethylpyrazol-4-yl)-4-pyridin-2-ylbutan-2-one
CID 105084640
6-(1-ethylpyrazol-4-yl)hexan-3-one
CID 64521135
1-(1-ethylpyrazol-4-yl)-4-methylpentan-3-one
CID 62126384

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one (CID 62691716) is 1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one is CCn1cc(CC(=O)CSC)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one?
The InChIKey is LKLHXQWZIUULHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-11-6-8(5-10-11)4-9(12)7-13-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one?
1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one has a molecular weight of 198.29 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one is sourced from PubChem (CID 62691716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).