2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one

C13H18N2O2 — CID 105494571

IUPAC2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one
SMILESCOc1ccc(N2NC(C(C)C)CC2=O)cc1
InChIInChI=1S/C13H18N2O2/c1-9(2)12-8-13(16)15(14-12)10-4-6-11(17-3)7-5-10/h4-7,9,12,14H,8H2,1-3H3
InChIKeyDTIUJEWITAECNW-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.96
Rot. Bonds3

About 2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one

2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one (PubChem CID 105494571) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one
PubChem CID105494571
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one
SMILESCOc1ccc(N2NC(C(C)C)CC2=O)cc1
InChIInChI=1S/C13H18N2O2/c1-9(2)12-8-13(16)15(14-12)10-4-6-11(17-3)7-5-10/h4-7,9,12,14H,8H2,1-3H3
InChIKeyDTIUJEWITAECNW-UHFFFAOYSA-N
XLogP1.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-methoxyphenyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 102380691
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
(4R)-4-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 71082337
1-(4-methoxyphenyl)-1,4-diazepane-2,5-dione
CID 64955856
1-(4-methoxyphenyl)azepan-2-one
CID 66742326
5-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolidin-3-one
CID 46901187
1-(4-methoxyphenyl)piperazin-2-one
CID 15400020
3-acetyl-1-(4-methoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one
CID 540549
2-ethyl-1-(4-methoxyphenyl)-5-propan-2-ylpiperazine
CID 64954255
(4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 10891443
(1R,5R)-8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 98116144
4-(1,2-dihydroxyethyl)-1-(4-methoxyphenyl)azetidin-2-one
CID 72770677

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one (CID 105494571) is 2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one is COc1ccc(N2NC(C(C)C)CC2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one?
The InChIKey is DTIUJEWITAECNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(2)12-8-13(16)15(14-12)10-4-6-11(17-3)7-5-10/h4-7,9,12,14H,8H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one?
2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-propan-2-ylpyrazolidin-3-one is sourced from PubChem (CID 105494571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).