1-pyrazol-1-yloctan-1-one

C11H18N2O — CID 4581609

IUPAC1-pyrazol-1-yloctan-1-one
SMILESCCCCCCCC(=O)n1cccn1
InChIInChI=1S/C11H18N2O/c1-2-3-4-5-6-8-11(14)13-10-7-9-12-13/h7,9-10H,2-6,8H2,1H3
InChIKeyWGIORHCHHVSCHP-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.88
Rot. Bonds6

About 1-pyrazol-1-yloctan-1-one

1-pyrazol-1-yloctan-1-one (PubChem CID 4581609) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-pyrazol-1-yloctan-1-one.

Molecular Properties

Compound Name1-pyrazol-1-yloctan-1-one
PubChem CID4581609
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-pyrazol-1-yloctan-1-one
SMILESCCCCCCCC(=O)n1cccn1
InChIInChI=1S/C11H18N2O/c1-2-3-4-5-6-8-11(14)13-10-7-9-12-13/h7,9-10H,2-6,8H2,1H3
InChIKeyWGIORHCHHVSCHP-UHFFFAOYSA-N
XLogP2.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyrazol-1-yloctan-1-one?
The IUPAC name of 1-pyrazol-1-yloctan-1-one (CID 4581609) is 1-pyrazol-1-yloctan-1-one.
What is the SMILES notation for 1-pyrazol-1-yloctan-1-one?
The canonical SMILES for 1-pyrazol-1-yloctan-1-one is CCCCCCCC(=O)n1cccn1.
What is the InChIKey of 1-pyrazol-1-yloctan-1-one?
The InChIKey is WGIORHCHHVSCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-2-3-4-5-6-8-11(14)13-10-7-9-12-13/h7,9-10H,2-6,8H2,1H3.
What are the key properties of 1-pyrazol-1-yloctan-1-one?
1-pyrazol-1-yloctan-1-one has a molecular weight of 194.28 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazol-1-yloctan-1-one is sourced from PubChem (CID 4581609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).