4,4-dimethylpyrazolidin-3-one

C5H10N2O — CID 12563150

IUPAC4,4-dimethylpyrazolidin-3-one
SMILESCC1(C)CNNC1=O
InChIInChI=1S/C5H10N2O/c1-5(2)3-6-7-4(5)8/h6H,3H2,1-2H3,(H,7,8)
InChIKeyFJWJYHHBUMICTP-UHFFFAOYSA-N
MW114.15 g/mol
LogP-0.35
Rot. Bonds

About 4,4-dimethylpyrazolidin-3-one

4,4-dimethylpyrazolidin-3-one (PubChem CID 12563150) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 4,4-dimethylpyrazolidin-3-one.

Molecular Properties

Compound Name4,4-dimethylpyrazolidin-3-one
PubChem CID12563150
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name4,4-dimethylpyrazolidin-3-one
SMILESCC1(C)CNNC1=O
InChIInChI=1S/C5H10N2O/c1-5(2)3-6-7-4(5)8/h6H,3H2,1-2H3,(H,7,8)
InChIKeyFJWJYHHBUMICTP-UHFFFAOYSA-N
XLogP-0.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpyrazolidin-3-one?
The IUPAC name of 4,4-dimethylpyrazolidin-3-one (CID 12563150) is 4,4-dimethylpyrazolidin-3-one.
What is the SMILES notation for 4,4-dimethylpyrazolidin-3-one?
The canonical SMILES for 4,4-dimethylpyrazolidin-3-one is CC1(C)CNNC1=O.
What is the InChIKey of 4,4-dimethylpyrazolidin-3-one?
The InChIKey is FJWJYHHBUMICTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c1-5(2)3-6-7-4(5)8/h6H,3H2,1-2H3,(H,7,8).
What are the key properties of 4,4-dimethylpyrazolidin-3-one?
4,4-dimethylpyrazolidin-3-one has a molecular weight of 114.15 g/mol, XLogP of -0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpyrazolidin-3-one is sourced from PubChem (CID 12563150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).