4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one

C12H16N2O2 — CID 70492314

IUPAC4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one
SMILESCc1ccc(C2(C)CNNC2=O)c(CO)c1
InChIInChI=1S/C12H16N2O2/c1-8-3-4-10(9(5-8)6-15)12(2)7-13-14-11(12)16/h3-5,13,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyQHIKFENTZAAMBJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.38
Rot. Bonds2

About 4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one

4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one (PubChem CID 70492314) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one
PubChem CID70492314
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one
SMILESCc1ccc(C2(C)CNNC2=O)c(CO)c1
InChIInChI=1S/C12H16N2O2/c1-8-3-4-10(9(5-8)6-15)12(2)7-13-14-11(12)16/h3-5,13,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyQHIKFENTZAAMBJ-UHFFFAOYSA-N
XLogP0.38
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one?
The IUPAC name of 4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one (CID 70492314) is 4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one.
What is the SMILES notation for 4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one?
The canonical SMILES for 4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one is Cc1ccc(C2(C)CNNC2=O)c(CO)c1.
What is the InChIKey of 4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one?
The InChIKey is QHIKFENTZAAMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-3-4-10(9(5-8)6-15)12(2)7-13-14-11(12)16/h3-5,13,15H,6-7H2,1-2H3,(H,14,16).
What are the key properties of 4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one?
4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one has a molecular weight of 220.27 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-4-methylphenyl]-4-methylpyrazolidin-3-one is sourced from PubChem (CID 70492314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).