3-undecyl-1,4-dihydropyrazol-5-one

C14H26N2O — CID 3022331

IUPAC3-undecyl-1,4-dihydropyrazol-5-one
SMILESCCCCCCCCCCCC1=NNC(=O)C1
InChIInChI=1S/C14H26N2O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(17)16-15-13/h2-12H2,1H3,(H,16,17)
InChIKeyYFBPEWHQTCFADX-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.78
Rot. Bonds10

About 3-undecyl-1,4-dihydropyrazol-5-one

3-undecyl-1,4-dihydropyrazol-5-one (PubChem CID 3022331) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-undecyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-undecyl-1,4-dihydropyrazol-5-one
PubChem CID3022331
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name3-undecyl-1,4-dihydropyrazol-5-one
SMILESCCCCCCCCCCCC1=NNC(=O)C1
InChIInChI=1S/C14H26N2O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(17)16-15-13/h2-12H2,1H3,(H,16,17)
InChIKeyYFBPEWHQTCFADX-UHFFFAOYSA-N
XLogP3.78
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-undecyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-undecyl-1,4-dihydropyrazol-5-one (CID 3022331) is 3-undecyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-undecyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-undecyl-1,4-dihydropyrazol-5-one is CCCCCCCCCCCC1=NNC(=O)C1.
What is the InChIKey of 3-undecyl-1,4-dihydropyrazol-5-one?
The InChIKey is YFBPEWHQTCFADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(17)16-15-13/h2-12H2,1H3,(H,16,17).
What are the key properties of 3-undecyl-1,4-dihydropyrazol-5-one?
3-undecyl-1,4-dihydropyrazol-5-one has a molecular weight of 238.37 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-undecyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 3022331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).