1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one

C14H20N2O — CID 123932405

IUPAC1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one
SMILESC=C(C=CC=CCC)n1c(=O)c(C)c(C)n1C
InChIInChI=1S/C14H20N2O/c1-6-7-8-9-10-11(2)16-14(17)12(3)13(4)15(16)5/h7-10H,2,6H2,1,3-5H3
InChIKeyIOIJCIABQWARHY-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.80
Rot. Bonds4

About 1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one

1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one (PubChem CID 123932405) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one.

Molecular Properties

Compound Name1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one
PubChem CID123932405
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one
SMILESC=C(C=CC=CCC)n1c(=O)c(C)c(C)n1C
InChIInChI=1S/C14H20N2O/c1-6-7-8-9-10-11(2)16-14(17)12(3)13(4)15(16)5/h7-10H,2,6H2,1,3-5H3
InChIKeyIOIJCIABQWARHY-UHFFFAOYSA-N
XLogP2.80
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one?
The IUPAC name of 1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one (CID 123932405) is 1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one.
What is the SMILES notation for 1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one?
The canonical SMILES for 1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one is C=C(C=CC=CCC)n1c(=O)c(C)c(C)n1C.
What is the InChIKey of 1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one?
The InChIKey is IOIJCIABQWARHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-6-7-8-9-10-11(2)16-14(17)12(3)13(4)15(16)5/h7-10H,2,6H2,1,3-5H3.
What are the key properties of 1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one?
1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one has a molecular weight of 232.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-2-octa-1,3,5-trien-2-ylpyrazol-3-one is sourced from PubChem (CID 123932405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).