1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one

C8H14N2O — CID 13104228

IUPAC1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one
SMILESC=CCN1C(=O)C(C)CN1C
InChIInChI=1S/C8H14N2O/c1-4-5-10-8(11)7(2)6-9(10)3/h4,7H,1,5-6H2,2-3H3
InChIKeyYKYLTMVWYMANCB-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.50
Rot. Bonds2

About 1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one

1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one (PubChem CID 13104228) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one.

Molecular Properties

Compound Name1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one
PubChem CID13104228
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one
SMILESC=CCN1C(=O)C(C)CN1C
InChIInChI=1S/C8H14N2O/c1-4-5-10-8(11)7(2)6-9(10)3/h4,7H,1,5-6H2,2-3H3
InChIKeyYKYLTMVWYMANCB-UHFFFAOYSA-N
XLogP0.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one?
The IUPAC name of 1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one (CID 13104228) is 1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one.
What is the SMILES notation for 1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one?
The canonical SMILES for 1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one is C=CCN1C(=O)C(C)CN1C.
What is the InChIKey of 1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one?
The InChIKey is YKYLTMVWYMANCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-4-5-10-8(11)7(2)6-9(10)3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one?
1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one has a molecular weight of 154.21 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-prop-2-enylpyrazolidin-3-one is sourced from PubChem (CID 13104228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).