1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

C13H16N2OS — CID 105111587

IUPAC1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1ccc(C(=O)Cc2c(C)nn(C)c2C)s1
InChIInChI=1S/C13H16N2OS/c1-8-5-6-13(17-8)12(16)7-11-9(2)14-15(4)10(11)3/h5-6H,7H2,1-4H3
InChIKeyDKJSUEQZVHOIJO-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.83
Rot. Bonds3

About 1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 105111587) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID105111587
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1ccc(C(=O)Cc2c(C)nn(C)c2C)s1
InChIInChI=1S/C13H16N2OS/c1-8-5-6-13(17-8)12(16)7-11-9(2)14-15(4)10(11)3/h5-6H,7H2,1-4H3
InChIKeyDKJSUEQZVHOIJO-UHFFFAOYSA-N
XLogP2.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpyrazol-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105100408
5-methyl-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
CID 30698931
(2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile
CID 98361335
1-(4-methyl-3-pyridinyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105113419
1-pyridin-3-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105081186
1-(4-fluoro-2-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105095663
1-(2,4-dichlorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 114281153
1-(7-methyl-1-benzofuran-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105132029
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114979264
1-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105107419
1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one
CID 105083092
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 105111587) is 1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1ccc(C(=O)Cc2c(C)nn(C)c2C)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is DKJSUEQZVHOIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-5-6-13(17-8)12(16)7-11-9(2)14-15(4)10(11)3/h5-6H,7H2,1-4H3.
What are the key properties of 1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 248.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 105111587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).