1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone

C12H12N2O2S — CID 712603

IUPAC1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(C(=O)c2cccs2)c1C
InChIInChI=1S/C12H12N2O2S/c1-7-11(9(3)15)8(2)14(13-7)12(16)10-5-4-6-17-10/h4-6H,1-3H3
InChIKeyXLSZSMPHMZYMTA-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.45
Rot. Bonds2

About 1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone

1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone (PubChem CID 712603) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone
PubChem CID712603
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(C(=O)c2cccs2)c1C
InChIInChI=1S/C12H12N2O2S/c1-7-11(9(3)15)8(2)14(13-7)12(16)10-5-4-6-17-10/h4-6H,1-3H3
InChIKeyXLSZSMPHMZYMTA-UHFFFAOYSA-N
XLogP2.45
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 802192
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CID 45805410
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CID 84589932
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CID 11381672
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CID 730456
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CID 5725430
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CID 49675649
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CID 53609211
CID 53609211

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone (CID 712603) is 1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone is CC(=O)c1c(C)nn(C(=O)c2cccs2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone?
The InChIKey is XLSZSMPHMZYMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-11(9(3)15)8(2)14(13-7)12(16)10-5-4-6-17-10/h4-6H,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone?
1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone has a molecular weight of 248.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(thiophene-2-carbonyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 712603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).