1-(5-methyl-1H-pyrazol-4-yl)ethanone

C6H8N2O — CID 13221039

IUPAC1-(5-methyl-1H-pyrazol-4-yl)ethanone
SMILESCC(=O)c1cn[nH]c1C
InChIInChI=1S/C6H8N2O/c1-4-6(5(2)9)3-7-8-4/h3H,1-2H3,(H,7,8)
InChIKeyMITHGUSEVJOZDH-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.92
Rot. Bonds1

About 1-(5-methyl-1H-pyrazol-4-yl)ethanone

1-(5-methyl-1H-pyrazol-4-yl)ethanone (PubChem CID 13221039) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-(5-methyl-1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-methyl-1H-pyrazol-4-yl)ethanone
PubChem CID13221039
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-(5-methyl-1H-pyrazol-4-yl)ethanone
SMILESCC(=O)c1cn[nH]c1C
InChIInChI=1S/C6H8N2O/c1-4-6(5(2)9)3-7-8-4/h3H,1-2H3,(H,7,8)
InChIKeyMITHGUSEVJOZDH-UHFFFAOYSA-N
XLogP0.92
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-pyrazol-4-yl)ethanone?
The IUPAC name of 1-(5-methyl-1H-pyrazol-4-yl)ethanone (CID 13221039) is 1-(5-methyl-1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-methyl-1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 1-(5-methyl-1H-pyrazol-4-yl)ethanone is CC(=O)c1cn[nH]c1C.
What is the InChIKey of 1-(5-methyl-1H-pyrazol-4-yl)ethanone?
The InChIKey is MITHGUSEVJOZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-4-6(5(2)9)3-7-8-4/h3H,1-2H3,(H,7,8).
What are the key properties of 1-(5-methyl-1H-pyrazol-4-yl)ethanone?
1-(5-methyl-1H-pyrazol-4-yl)ethanone has a molecular weight of 124.14 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 13221039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).