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

C9H14N2OS — CID 105100320

IUPAC1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one
SMILESCCn1nccc1C(=O)CCSC
InChIInChI=1S/C9H14N2OS/c1-3-11-8(4-6-10-11)9(12)5-7-13-2/h4,6H,3,5,7H2,1-2H3
InChIKeyUNKVPLSJTBTYLO-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.84
Rot. Bonds5

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

1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one (PubChem CID 105100320) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one
PubChem CID105100320
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one
SMILESCCn1nccc1C(=O)CCSC
InChIInChI=1S/C9H14N2OS/c1-3-11-8(4-6-10-11)9(12)5-7-13-2/h4,6H,3,5,7H2,1-2H3
InChIKeyUNKVPLSJTBTYLO-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 103447067
2-amino-2-ethyl-1-(2-ethylpyrazol-3-yl)butan-1-one
CID 116592620
2-(2,3-difluorophenyl)-1-(2-ethylpyrazol-3-yl)ethanone
CID 114972520
3-amino-1-(2-ethylpyrazol-3-yl)-5,5-dimethylhexan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one (CID 105100320) is 1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one is CCn1nccc1C(=O)CCSC.
What is the InChIKey of 1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one?
The InChIKey is UNKVPLSJTBTYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-11-8(4-6-10-11)9(12)5-7-13-2/h4,6H,3,5,7H2,1-2H3.
What are the key properties of 1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one?
1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one has a molecular weight of 198.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 105100320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).