4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one

C12H16N2O2 — CID 19934295

IUPAC4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one
SMILESCc1ccc(N2NCC(C)(CO)C2=O)cc1
InChIInChI=1S/C12H16N2O2/c1-9-3-5-10(6-4-9)14-11(16)12(2,8-15)7-13-14/h3-6,13,15H,7-8H2,1-2H3
InChIKeyBKSQFOVZFIXFMP-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.84
Rot. Bonds2

About 4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one

4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one (PubChem CID 19934295) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one
PubChem CID19934295
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one
SMILESCc1ccc(N2NCC(C)(CO)C2=O)cc1
InChIInChI=1S/C12H16N2O2/c1-9-3-5-10(6-4-9)14-11(16)12(2,8-15)7-13-14/h3-6,13,15H,7-8H2,1-2H3
InChIKeyBKSQFOVZFIXFMP-UHFFFAOYSA-N
XLogP0.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one?
The IUPAC name of 4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one (CID 19934295) is 4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one.
What is the SMILES notation for 4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one?
The canonical SMILES for 4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one is Cc1ccc(N2NCC(C)(CO)C2=O)cc1.
What is the InChIKey of 4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one?
The InChIKey is BKSQFOVZFIXFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-3-5-10(6-4-9)14-11(16)12(2,8-15)7-13-14/h3-6,13,15H,7-8H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one?
4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one has a molecular weight of 220.27 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)pyrazolidin-3-one is sourced from PubChem (CID 19934295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).