1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one

C11H21ClN2O — CID 176833238

IUPAC1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one
SMILESCCC1NN(C)C(C(=O)C(C)(C)C)C1Cl
InChIInChI=1S/C11H21ClN2O/c1-6-7-8(12)9(14(5)13-7)10(15)11(2,3)4/h7-9,13H,6H2,1-5H3
InChIKeyNTGAMZRGQPVZSI-UHFFFAOYSA-N
MW232.75 g/mol
LogP1.81
Rot. Bonds2

About 1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one

1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 176833238) has the molecular formula C11H21ClN2O and a molecular weight of 232.75 g/mol. Its IUPAC name is 1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one
PubChem CID176833238
Molecular FormulaC11H21ClN2O
Molecular Weight232.75 g/mol
Exact Mass232.13
IUPAC Name1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one
SMILESCCC1NN(C)C(C(=O)C(C)(C)C)C1Cl
InChIInChI=1S/C11H21ClN2O/c1-6-7-8(12)9(14(5)13-7)10(15)11(2,3)4/h7-9,13H,6H2,1-5H3
InChIKeyNTGAMZRGQPVZSI-UHFFFAOYSA-N
XLogP1.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one (CID 176833238) is 1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one is CCC1NN(C)C(C(=O)C(C)(C)C)C1Cl.
What is the InChIKey of 1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is NTGAMZRGQPVZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O/c1-6-7-8(12)9(14(5)13-7)10(15)11(2,3)4/h7-9,13H,6H2,1-5H3.
What are the key properties of 1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 232.75 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-ethyl-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 176833238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).