1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone

C12H16N4O — CID 658280

IUPAC1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)n2nc(C)cc2C)n1
InChIInChI=1S/C12H16N4O/c1-8-5-10(3)15(13-8)7-12(17)16-11(4)6-9(2)14-16/h5-6H,7H2,1-4H3
InChIKeyWGMHYIBILLAZIT-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.65
Rot. Bonds2

About 1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone

1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 658280) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID658280
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)n2nc(C)cc2C)n1
InChIInChI=1S/C12H16N4O/c1-8-5-10(3)15(13-8)7-12(17)16-11(4)6-9(2)14-16/h5-6H,7H2,1-4H3
InChIKeyWGMHYIBILLAZIT-UHFFFAOYSA-N
XLogP1.65
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone (CID 658280) is 1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)n2nc(C)cc2C)n1.
What is the InChIKey of 1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is WGMHYIBILLAZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8-5-10(3)15(13-8)7-12(17)16-11(4)6-9(2)14-16/h5-6H,7H2,1-4H3.
What are the key properties of 1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone?
1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 232.29 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 658280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).