1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione

C12H11ClN2O2 — CID 825518

IUPAC1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione
SMILESCC(C)=C1C(=O)NN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H11ClN2O2/c1-7(2)10-11(16)14-15(12(10)17)9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,14,16)
InChIKeyMMQXMALZEYHTJX-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.05
Rot. Bonds1

About 1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione

1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione (PubChem CID 825518) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione
PubChem CID825518
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione
SMILESCC(C)=C1C(=O)NN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H11ClN2O2/c1-7(2)10-11(16)14-15(12(10)17)9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,14,16)
InChIKeyMMQXMALZEYHTJX-UHFFFAOYSA-N
XLogP2.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
The IUPAC name of 1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione (CID 825518) is 1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
The canonical SMILES for 1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione is CC(C)=C1C(=O)NN(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
The InChIKey is MMQXMALZEYHTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7(2)10-11(16)14-15(12(10)17)9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,14,16).
What are the key properties of 1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione has a molecular weight of 250.69 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione is sourced from PubChem (CID 825518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).