5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one

C16H16N2O — CID 150347459

IUPAC5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one
SMILESC=C1C(=O)NN(c2cccc3ccccc23)C1(C)C
InChIInChI=1S/C16H16N2O/c1-11-15(19)17-18(16(11,2)3)14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,1H2,2-3H3,(H,17,19)
InChIKeyGTACTLNZXWBEFA-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.03
Rot. Bonds1

About 5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one

5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one (PubChem CID 150347459) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one
PubChem CID150347459
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one
SMILESC=C1C(=O)NN(c2cccc3ccccc23)C1(C)C
InChIInChI=1S/C16H16N2O/c1-11-15(19)17-18(16(11,2)3)14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,1H2,2-3H3,(H,17,19)
InChIKeyGTACTLNZXWBEFA-UHFFFAOYSA-N
XLogP3.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one?
The IUPAC name of 5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one (CID 150347459) is 5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one?
The canonical SMILES for 5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one is C=C1C(=O)NN(c2cccc3ccccc23)C1(C)C.
What is the InChIKey of 5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one?
The InChIKey is GTACTLNZXWBEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-15(19)17-18(16(11,2)3)14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,1H2,2-3H3,(H,17,19).
What are the key properties of 5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one?
5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one has a molecular weight of 252.32 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-methylidene-1-naphthalen-1-ylpyrazolidin-3-one is sourced from PubChem (CID 150347459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).