2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one

C13H18N2O2 — CID 105494695

IUPAC2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one
SMILESCC1CC(=O)N(CCCO)N1c1ccccc1
InChIInChI=1S/C13H18N2O2/c1-11-10-13(17)14(8-5-9-16)15(11)12-6-3-2-4-7-12/h2-4,6-7,11,16H,5,8-10H2,1H3
InChIKeyAEIRUXHGZJYPDL-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.41
Rot. Bonds4

About 2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one

2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one (PubChem CID 105494695) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one
PubChem CID105494695
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one
SMILESCC1CC(=O)N(CCCO)N1c1ccccc1
InChIInChI=1S/C13H18N2O2/c1-11-10-13(17)14(8-5-9-16)15(11)12-6-3-2-4-7-12/h2-4,6-7,11,16H,5,8-10H2,1H3
InChIKeyAEIRUXHGZJYPDL-UHFFFAOYSA-N
XLogP1.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one?
The IUPAC name of 2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one (CID 105494695) is 2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one?
The canonical SMILES for 2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one is CC1CC(=O)N(CCCO)N1c1ccccc1.
What is the InChIKey of 2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one?
The InChIKey is AEIRUXHGZJYPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11-10-13(17)14(8-5-9-16)15(11)12-6-3-2-4-7-12/h2-4,6-7,11,16H,5,8-10H2,1H3.
What are the key properties of 2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one?
2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-5-methyl-1-phenylpyrazolidin-3-one is sourced from PubChem (CID 105494695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).