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

C9H17ClN2O — CID 176833149

IUPAC1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one
SMILESCN1NC(Cl)CC1C(=O)C(C)(C)C
InChIInChI=1S/C9H17ClN2O/c1-9(2,3)8(13)6-5-7(10)11-12(6)4/h6-7,11H,5H2,1-4H3
InChIKeyMFGHXYADSWOZFX-UHFFFAOYSA-N
MW204.70 g/mol
LogP1.38
Rot. Bonds1

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

1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 176833149) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one
PubChem CID176833149
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one
SMILESCN1NC(Cl)CC1C(=O)C(C)(C)C
InChIInChI=1S/C9H17ClN2O/c1-9(2,3)8(13)6-5-7(10)11-12(6)4/h6-7,11H,5H2,1-4H3
InChIKeyMFGHXYADSWOZFX-UHFFFAOYSA-N
XLogP1.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one (CID 176833149) is 1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one is CN1NC(Cl)CC1C(=O)C(C)(C)C.
What is the InChIKey of 1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is MFGHXYADSWOZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-9(2,3)8(13)6-5-7(10)11-12(6)4/h6-7,11H,5H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one?
1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 204.70 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylpyrazolidin-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 176833149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).