1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one

C10H19ClN2O — CID 176833952

IUPAC1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one
SMILESCCN1NCC(Cl)C1C(=O)C(C)(C)C
InChIInChI=1S/C10H19ClN2O/c1-5-13-8(7(11)6-12-13)9(14)10(2,3)4/h7-8,12H,5-6H2,1-4H3
InChIKeyLUTCSMJNZASMIB-UHFFFAOYSA-N
MW218.73 g/mol
LogP1.42
Rot. Bonds2

About 1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one

1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 176833952) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is 1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one
PubChem CID176833952
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one
SMILESCCN1NCC(Cl)C1C(=O)C(C)(C)C
InChIInChI=1S/C10H19ClN2O/c1-5-13-8(7(11)6-12-13)9(14)10(2,3)4/h7-8,12H,5-6H2,1-4H3
InChIKeyLUTCSMJNZASMIB-UHFFFAOYSA-N
XLogP1.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 51.42
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-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one (CID 176833952) is 1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one is CCN1NCC(Cl)C1C(=O)C(C)(C)C.
What is the InChIKey of 1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is LUTCSMJNZASMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O/c1-5-13-8(7(11)6-12-13)9(14)10(2,3)4/h7-8,12H,5-6H2,1-4H3.
What are the key properties of 1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 218.73 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-ethylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 176833952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).