2-hexyl-1,5-dimethylpyrazol-3-one

C11H20N2O — CID 54517272

IUPAC2-hexyl-1,5-dimethylpyrazol-3-one
SMILESCCCCCCn1c(=O)cc(C)n1C
InChIInChI=1S/C11H20N2O/c1-4-5-6-7-8-13-11(14)9-10(2)12(13)3/h9H,4-8H2,1-3H3
InChIKeyYNGUKJHPGHATNA-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.08
Rot. Bonds5

About 2-hexyl-1,5-dimethylpyrazol-3-one

2-hexyl-1,5-dimethylpyrazol-3-one (PubChem CID 54517272) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-hexyl-1,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-hexyl-1,5-dimethylpyrazol-3-one
PubChem CID54517272
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name2-hexyl-1,5-dimethylpyrazol-3-one
SMILESCCCCCCn1c(=O)cc(C)n1C
InChIInChI=1S/C11H20N2O/c1-4-5-6-7-8-13-11(14)9-10(2)12(13)3/h9H,4-8H2,1-3H3
InChIKeyYNGUKJHPGHATNA-UHFFFAOYSA-N
XLogP2.08
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.08
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 2-hexyl-1,5-dimethylpyrazol-3-one?
The IUPAC name of 2-hexyl-1,5-dimethylpyrazol-3-one (CID 54517272) is 2-hexyl-1,5-dimethylpyrazol-3-one.
What is the SMILES notation for 2-hexyl-1,5-dimethylpyrazol-3-one?
The canonical SMILES for 2-hexyl-1,5-dimethylpyrazol-3-one is CCCCCCn1c(=O)cc(C)n1C.
What is the InChIKey of 2-hexyl-1,5-dimethylpyrazol-3-one?
The InChIKey is YNGUKJHPGHATNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-5-6-7-8-13-11(14)9-10(2)12(13)3/h9H,4-8H2,1-3H3.
What are the key properties of 2-hexyl-1,5-dimethylpyrazol-3-one?
2-hexyl-1,5-dimethylpyrazol-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 54517272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).