1-pyrazol-1-ylpropan-2-one

C6H8N2O — CID 5155003

IUPAC1-pyrazol-1-ylpropan-2-one
SMILESCC(=O)Cn1cccn1
InChIInChI=1S/C6H8N2O/c1-6(9)5-8-4-2-3-7-8/h2-4H,5H2,1H3
InChIKeyVEHXUIISDCBVKJ-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.47
Rot. Bonds2

About 1-pyrazol-1-ylpropan-2-one

1-pyrazol-1-ylpropan-2-one (PubChem CID 5155003) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-pyrazol-1-ylpropan-2-one.

Molecular Properties

Compound Name1-pyrazol-1-ylpropan-2-one
PubChem CID5155003
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-pyrazol-1-ylpropan-2-one
SMILESCC(=O)Cn1cccn1
InChIInChI=1S/C6H8N2O/c1-6(9)5-8-4-2-3-7-8/h2-4H,5H2,1H3
InChIKeyVEHXUIISDCBVKJ-UHFFFAOYSA-N
XLogP0.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrazol-1-ylpropan-2-one?
The IUPAC name of 1-pyrazol-1-ylpropan-2-one (CID 5155003) is 1-pyrazol-1-ylpropan-2-one.
What is the SMILES notation for 1-pyrazol-1-ylpropan-2-one?
The canonical SMILES for 1-pyrazol-1-ylpropan-2-one is CC(=O)Cn1cccn1.
What is the InChIKey of 1-pyrazol-1-ylpropan-2-one?
The InChIKey is VEHXUIISDCBVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-6(9)5-8-4-2-3-7-8/h2-4H,5H2,1H3.
What are the key properties of 1-pyrazol-1-ylpropan-2-one?
1-pyrazol-1-ylpropan-2-one has a molecular weight of 124.14 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazol-1-ylpropan-2-one is sourced from PubChem (CID 5155003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).