4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one

C25H42N2O2 — CID 54224848

IUPAC4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one
SMILESCCCCCCCCCCCCCCOCC1(C)CN(c2ccccc2)NC1=O
InChIInChI=1S/C25H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-29-22-25(2)21-27(26-24(25)28)23-18-15-14-16-19-23/h14-16,18-19H,3-13,17,20-22H2,1-2H3,(H,26,28)
InChIKeyDODMNOCVVGPQFC-UHFFFAOYSA-N
MW402.62 g/mol
LogP6.26
Rot. Bonds16

About 4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one

4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one (PubChem CID 54224848) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one.

Molecular Properties

Compound Name4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one
PubChem CID54224848
Molecular FormulaC25H42N2O2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC Name4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one
SMILESCCCCCCCCCCCCCCOCC1(C)CN(c2ccccc2)NC1=O
InChIInChI=1S/C25H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-29-22-25(2)21-27(26-24(25)28)23-18-15-14-16-19-23/h14-16,18-19H,3-13,17,20-22H2,1-2H3,(H,26,28)
InChIKeyDODMNOCVVGPQFC-UHFFFAOYSA-N
XLogP6.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 56.26
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one?
The IUPAC name of 4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one (CID 54224848) is 4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one.
What is the SMILES notation for 4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one?
The canonical SMILES for 4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one is CCCCCCCCCCCCCCOCC1(C)CN(c2ccccc2)NC1=O.
What is the InChIKey of 4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one?
The InChIKey is DODMNOCVVGPQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-29-22-25(2)21-27(26-24(25)28)23-18-15-14-16-19-23/h14-16,18-19H,3-13,17,20-22H2,1-2H3,(H,26,28).
What are the key properties of 4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one?
4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one has a molecular weight of 402.62 g/mol, XLogP of 6.26, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenyl-4-(tetradecoxymethyl)pyrazolidin-3-one is sourced from PubChem (CID 54224848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).