1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one

C14H20N2O2 — CID 117374165

IUPAC1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one
SMILESCN1C(=O)CCN1c1ccc(C(C)(C)CO)cc1
InChIInChI=1S/C14H20N2O2/c1-14(2,10-17)11-4-6-12(7-5-11)16-9-8-13(18)15(16)3/h4-7,17H,8-10H2,1-3H3
InChIKeyPFQYSNYVKFUMNA-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.54
Rot. Bonds3

About 1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one

1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one (PubChem CID 117374165) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one.

Molecular Properties

Compound Name1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one
PubChem CID117374165
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one
SMILESCN1C(=O)CCN1c1ccc(C(C)(C)CO)cc1
InChIInChI=1S/C14H20N2O2/c1-14(2,10-17)11-4-6-12(7-5-11)16-9-8-13(18)15(16)3/h4-7,17H,8-10H2,1-3H3
InChIKeyPFQYSNYVKFUMNA-UHFFFAOYSA-N
XLogP1.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one?
The IUPAC name of 1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one (CID 117374165) is 1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one.
What is the SMILES notation for 1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one?
The canonical SMILES for 1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one is CN1C(=O)CCN1c1ccc(C(C)(C)CO)cc1.
What is the InChIKey of 1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one?
The InChIKey is PFQYSNYVKFUMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,10-17)11-4-6-12(7-5-11)16-9-8-13(18)15(16)3/h4-7,17H,8-10H2,1-3H3.
What are the key properties of 1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one?
1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpyrazolidin-3-one is sourced from PubChem (CID 117374165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).