1-pyrazol-1-ylpropan-1-one

C6H8N2O — CID 3465234

IUPAC1-pyrazol-1-ylpropan-1-one
SMILESCCC(=O)n1cccn1
InChIInChI=1S/C6H8N2O/c1-2-6(9)8-5-3-4-7-8/h3-5H,2H2,1H3
InChIKeyPZBYHNGNOAZSCU-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.93
Rot. Bonds1

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

1-pyrazol-1-ylpropan-1-one (PubChem CID 3465234) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-pyrazol-1-ylpropan-1-one
PubChem CID3465234
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-pyrazol-1-ylpropan-1-one
SMILESCCC(=O)n1cccn1
InChIInChI=1S/C6H8N2O/c1-2-6(9)8-5-3-4-7-8/h3-5H,2H2,1H3
InChIKeyPZBYHNGNOAZSCU-UHFFFAOYSA-N
XLogP0.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.93
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-1-one?
The IUPAC name of 1-pyrazol-1-ylpropan-1-one (CID 3465234) is 1-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-pyrazol-1-ylpropan-1-one is CCC(=O)n1cccn1.
What is the InChIKey of 1-pyrazol-1-ylpropan-1-one?
The InChIKey is PZBYHNGNOAZSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-2-6(9)8-5-3-4-7-8/h3-5H,2H2,1H3.
What are the key properties of 1-pyrazol-1-ylpropan-1-one?
1-pyrazol-1-ylpropan-1-one has a molecular weight of 124.14 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 3465234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).