4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one

C26H44N2O2 — CID 18339606

IUPAC4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one
SMILESCCCCCCCCCCCCCCCCC1CN(c2ccc(OC)cc2)NC1=O
InChIInChI=1S/C26H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22-28(27-26(23)29)24-18-20-25(30-2)21-19-24/h18-21,23H,3-17,22H2,1-2H3,(H,27,29)
InChIKeyWHZKIKDQPWLHEK-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.03
Rot. Bonds17

About 4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one

4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one (PubChem CID 18339606) has the molecular formula C26H44N2O2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one.

Molecular Properties

Compound Name4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one
PubChem CID18339606
Molecular FormulaC26H44N2O2
Molecular Weight416.65 g/mol
Exact Mass416.34
IUPAC Name4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one
SMILESCCCCCCCCCCCCCCCCC1CN(c2ccc(OC)cc2)NC1=O
InChIInChI=1S/C26H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22-28(27-26(23)29)24-18-20-25(30-2)21-19-24/h18-21,23H,3-17,22H2,1-2H3,(H,27,29)
InChIKeyWHZKIKDQPWLHEK-UHFFFAOYSA-N
XLogP7.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.03
H-Bond Donors ≤ 51
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 4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one?
The IUPAC name of 4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one (CID 18339606) is 4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one.
What is the SMILES notation for 4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one?
The canonical SMILES for 4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one is CCCCCCCCCCCCCCCCC1CN(c2ccc(OC)cc2)NC1=O.
What is the InChIKey of 4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one?
The InChIKey is WHZKIKDQPWLHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22-28(27-26(23)29)24-18-20-25(30-2)21-19-24/h18-21,23H,3-17,22H2,1-2H3,(H,27,29).
What are the key properties of 4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one?
4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one has a molecular weight of 416.65 g/mol, XLogP of 7.03, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecyl-1-(4-methoxyphenyl)pyrazolidin-3-one is sourced from PubChem (CID 18339606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).