1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one

C13H18N2O2 — CID 23463289

IUPAC1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one
SMILESCCc1ccc(N2CC(C)(CO)C(=O)N2)cc1
InChIInChI=1S/C13H18N2O2/c1-3-10-4-6-11(7-5-10)15-8-13(2,9-16)12(17)14-15/h4-7,16H,3,8-9H2,1-2H3,(H,14,17)
InChIKeyRTICELZNSALHJA-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.10
Rot. Bonds3

About 1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one

1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one (PubChem CID 23463289) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one
PubChem CID23463289
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one
SMILESCCc1ccc(N2CC(C)(CO)C(=O)N2)cc1
InChIInChI=1S/C13H18N2O2/c1-3-10-4-6-11(7-5-10)15-8-13(2,9-16)12(17)14-15/h4-7,16H,3,8-9H2,1-2H3,(H,14,17)
InChIKeyRTICELZNSALHJA-UHFFFAOYSA-N
XLogP1.10
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one?
The IUPAC name of 1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one (CID 23463289) is 1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one.
What is the SMILES notation for 1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one?
The canonical SMILES for 1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one is CCc1ccc(N2CC(C)(CO)C(=O)N2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one?
The InChIKey is RTICELZNSALHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-10-4-6-11(7-5-10)15-8-13(2,9-16)12(17)14-15/h4-7,16H,3,8-9H2,1-2H3,(H,14,17).
What are the key properties of 1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one?
1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one is sourced from PubChem (CID 23463289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).