(4E)-4-hexylidene-1H-pyrazol-5-one

C9H14N2O — CID 70254666

IUPAC(4E)-4-hexylidene-1H-pyrazol-5-one
SMILESCCCCC/C=C1\C=NNC1=O
InChIInChI=1S/C9H14N2O/c1-2-3-4-5-6-8-7-10-11-9(8)12/h6-7H,2-5H2,1H3,(H,11,12)/b8-6+
InChIKeyWPVOCGWQBHZJHC-SOFGYWHQSA-N
MW166.22 g/mol
LogP1.61
Rot. Bonds4

About (4E)-4-hexylidene-1H-pyrazol-5-one

(4E)-4-hexylidene-1H-pyrazol-5-one (PubChem CID 70254666) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (4E)-4-hexylidene-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-hexylidene-1H-pyrazol-5-one
PubChem CID70254666
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(4E)-4-hexylidene-1H-pyrazol-5-one
SMILESCCCCC/C=C1\C=NNC1=O
InChIInChI=1S/C9H14N2O/c1-2-3-4-5-6-8-7-10-11-9(8)12/h6-7H,2-5H2,1H3,(H,11,12)/b8-6+
InChIKeyWPVOCGWQBHZJHC-SOFGYWHQSA-N
XLogP1.61
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-hexylidene-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-hexylidene-1H-pyrazol-5-one (CID 70254666) is (4E)-4-hexylidene-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-hexylidene-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-hexylidene-1H-pyrazol-5-one is CCCCC/C=C1\C=NNC1=O.
What is the InChIKey of (4E)-4-hexylidene-1H-pyrazol-5-one?
The InChIKey is WPVOCGWQBHZJHC-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-3-4-5-6-8-7-10-11-9(8)12/h6-7H,2-5H2,1H3,(H,11,12)/b8-6+.
What are the key properties of (4E)-4-hexylidene-1H-pyrazol-5-one?
(4E)-4-hexylidene-1H-pyrazol-5-one has a molecular weight of 166.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-hexylidene-1H-pyrazol-5-one is sourced from PubChem (CID 70254666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).